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

• ChemBase编号: 646562
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)OCC)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCC1CC(=O)N(C1)C
• InChI: InChI=1S/C26H33N3O6/c1-4-34-20-7-5-18(6-8-20)16-28-10-9-21-25(26(32)33-3)22(14-24(31)29(21)12-11-28)35-17-19-13-23(30)27(2)15-19/h5-8,14,19H,4,9-13,15-17H2,1-3H3
• InChIKey: AXLLWGVUAJBFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-ethoxyphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-ethoxyphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-ethoxybenzyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3723326
• LogD (pH = 7.4): 0.24684472
• Log P: 0.5770817
• 摩尔折射率: 133.359 cm^3
• 极化性: 50.60005 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.72
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6