methyl 3-[(4-methoxyphenyl)methyl]-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: 416479
• Molecular Formular: C25H31N3O6
• Molecular Mass: 469.53014
• Monoisotopic Mass: 469.22128573
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)OC)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H31N3O6/c1-32-19-7-5-18(6-8-19)17-26-11-9-20-24(25(31)33-2)21(16-23(30)28(20)13-12-26)34-15-14-27-10-3-4-22(27)29/h5-8,16H,3-4,9-15,17H2,1-2H3
• InChIKey: BHXXNUHHBALPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-(4-methoxybenzyl)-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: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3911967
• LogD (pH = 7.4): 0.22891776
• Log P: 0.5603208
• Molar Refractivity: 128.6012 cm^3
• Polarizability: 48.764862 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.87
• LOG S: -0.45
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 7