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

• ChemBase编号: 318442
• 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(CC2)Cc1ccc(cc1)C)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H31N3O4/c1-20-7-9-22(10-8-20)19-29-13-11-23-26(27(32)33-2)24(17-25(31)30(23)15-14-29)34-16-4-6-21-5-3-12-28-18-21/h3,5,7-10,12,17-18H,4,6,11,13-16,19H2,1-2H3
• InChIKey: YIUUIUYVCRGNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methylbenzyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-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): 0.46205336
• LogD (pH = 7.4): 2.4619675
• Log P: 2.998902
• 摩尔折射率: 133.8053 cm^3
• 极化性: 50.584816 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.33
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8