methyl 3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 845080
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1occc1)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C25H30N4O5/c1-27-18-19(17-26-27)6-4-15-34-22-16-23(30)29-13-12-28(10-3-7-20-8-5-14-33-20)11-9-21(29)24(22)25(31)32-2/h3,5,7-8,14,16-18H,4,6,9-13,15H2,1-2H3/b7-3+
• InChIKey: DKSPIMZEAYQEKN-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(2E)-3-(2-furyl)-2-propen-1-yl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.71490604
• LogD (pH = 7.4): 1.7437297
• Log P: 1.8011756
• Molar Refractivity: 142.5339 cm^3
• Polarizability: 48.704384 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.25
• LOG S: -4.04
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 9