methyl 3-[(4-methoxy-2,5-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: 406456
• 分子式: C28H39N3O5
• 平均质量: 497.62636
• 单一同位素质量: 497.28897136
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)OC)C)CC2)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C28H39N3O5/c1-19-14-24(34-4)20(2)13-22(19)17-30-10-8-23-27(28(33)35-5)25(15-26(32)31(23)12-11-30)36-18-21-7-6-9-29(3)16-21/h13-15,21H,6-12,16-18H2,1-5H3
• InChIKey: WJHIOPDZRBGYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methoxy-2,5-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-[(4-methoxy-2,5-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-(4-methoxy-2,5-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0178707
• LogD (pH = 7.4): 0.11076858
• Log P: 2.6435854
• 摩尔折射率: 143.6683 cm^3
• 极化性: 54.416687 Å^3
• 极化表面积: 71.55 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: 7
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.2
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6