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

• ChemBase编号: 477215
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)C)C)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H31N3O4/c1-19-14-20(2)16-21(15-19)18-29-10-7-23-26(27(32)33-3)24(17-25(31)30(23)12-11-29)34-13-8-22-6-4-5-9-28-22/h4-6,9,14-17H,7-8,10-13,18H2,1-3H3
• InChIKey: LBCBIDLYZUWWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,5-dimethylphenyl)methyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3,5-dimethylphenyl)methyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,5-dimethylbenzyl)-7-oxo-9-[2-(2-pyridinyl)ethoxy]-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): 0.45163545
• LogD (pH = 7.4): 2.399653
• Log P: 3.0975783
• 摩尔折射率: 133.6677 cm^3
• 极化性: 50.507046 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 3.84
• LOG S: -4.88
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7