methyl 3-(furan-3-ylmethyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 449254
• Molecular Formular: C22H27N3O6
• Molecular Mass: 429.46628
• Monoisotopic Mass: 429.1899856
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cocc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C22H27N3O6/c1-29-22(28)21-17-4-7-23(14-16-5-11-30-15-16)8-9-25(17)20(27)13-18(21)31-12-10-24-6-2-3-19(24)26/h5,11,13,15H,2-4,6-10,12,14H2,1H3
• InChIKey: FGVRUSNMYQPYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-3-ylmethyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(furan-3-ylmethyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-furylmethyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-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): -1.8288635
• LogD (pH = 7.4): -0.34830174
• Log P: -0.14176242
• Molar Refractivity: 114.6514 cm^3
• Polarizability: 43.155807 Å^3
• Polar Surface Area: 92.53 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: 1.12
• LOG S: 0.45
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 7