3-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 376606
• 分子式: C27H30FN3O5
• 平均质量: 495.5426032
• 单一同位素质量: 495.2169493
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)OC)F)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C27H30FN3O5/c1-34-20-7-4-18(5-8-20)16-29-27(33)26-23-10-11-30(12-13-31(23)25(32)15-24(26)36-3)17-19-6-9-21(35-2)14-22(19)28/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,29,33)
• InChIKey: DCQHNAMPLXRENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2-fluoro-4-methoxybenzyl)-9-methoxy-N-(4-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.393677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8151934
• LogD (pH = 7.4): 1.785778
• Log P: 1.8347888
• 摩尔折射率: 136.6576 cm^3
• 极化性: 51.275604 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.26
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5