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

• ChemBase编号: 327880
• 分子式: C24H26N4O5S
• 平均质量: 482.55204
• 单一同位素质量: 482.16239095
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nc(sc1)C)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C24H26N4O5S/c1-16-26-18(15-34-16)23(30)27-10-7-19-22(24(31)32-2)20(14-21(29)28(19)12-11-27)33-13-3-4-17-5-8-25-9-6-17/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3
• InChIKey: HVRJRDVGZXQCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-7-oxo-9-[3-(4-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6638009
• LogD (pH = 7.4): 1.0021193
• Log P: 1.0097843
• 摩尔折射率: 128.3703 cm^3
• 极化性: 47.936577 Å^3
• 极化表面积: 101.93 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: 1.21
• LOG S: -4.53
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 7