methyl 3-(1-benzofuran-2-ylmethyl)-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: 856720
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc3c(c1)cccc3)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C26H29N3O6/c1-27-14-17(11-23(27)30)16-34-22-13-24(31)29-10-9-28(8-7-20(29)25(22)26(32)33-2)15-19-12-18-5-3-4-6-21(18)35-19/h3-6,12-13,17H,7-11,14-16H2,1-2H3
• InChIKey: QTZLLEJGPUQDNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzofuran-2-ylmethyl)-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-(1-benzofuran-2-ylmethyl)-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-(1-benzofuran-2-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7797288
• LogD (pH = 7.4): -0.058922876
• Log P: 0.45706955
• 摩尔折射率: 130.8658 cm^3
• 极化性: 50.598724 Å^3
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.76
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6