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

• ChemBase ID: 435751
• Molecular Formular: C26H30N4O5
• Molecular Mass: 478.5402
• Monoisotopic Mass: 478.22162008
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(C)cccc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C26H30N4O5/c1-18-7-4-5-9-20(18)25(32)29-11-10-21-24(26(33)34-3)22(15-23(31)30(21)13-12-29)35-14-6-8-19-16-27-28(2)17-19/h4-5,7,9,15-17H,6,8,10-14H2,1-3H3
• InChIKey: BGQLOLMTUKZFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-(2-methylbenzoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(2-methylbenzoyl)-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-(2-methylbenzoyl)-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): 2.0009065
• LogD (pH = 7.4): 2.0010288
• Log P: 2.0010304
• Molar Refractivity: 145.1947 cm^3
• Polarizability: 49.560543 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.86
• LOG S: -5.63
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7