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

• ChemBase编号: 432752
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)C)C)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C27H37N3O4/c1-19-7-8-21(14-20(19)2)17-29-11-9-23-26(27(32)33-4)24(15-25(31)30(23)13-12-29)34-18-22-6-5-10-28(3)16-22/h7-8,14-15,22H,5-6,9-13,16-18H2,1-4H3
• InChIKey: XPYQOTWGBHTIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,4-dimethylphenyl)methyl]-9-[(1-methylpiperidin-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-[(3,4-dimethylphenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-dimethylbenzyl)-9-[(1-methyl-3-piperidinyl)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): -2.9009392
• LogD (pH = 7.4): 0.2357525
• Log P: 2.8012567
• 摩尔折射率: 137.2051 cm^3
• 极化性: 51.8942 Å^3
• 极化表面积: 62.32 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: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.06
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6