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

• ChemBase编号: 640145
• 分子式: C23H25N3O5S2
• 平均质量: 487.5917
• 单一同位素质量: 487.12356292
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1sccc1)CC2)OCCc1c(ncs1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C23H25N3O5S2/c1-15-19(33-14-24-15)6-10-31-18-13-21(28)26-9-8-25(20(27)12-16-4-3-11-32-16)7-5-17(26)22(18)23(29)30-2/h3-4,11,13-14H,5-10,12H2,1-2H3
• InChIKey: HZYPLMHOHBWWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-3-[2-(thiophen-2-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-3-[2-(thiophen-2-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-3-(2-thienylacetyl)-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): 1.4295741
• LogD (pH = 7.4): 1.4308136
• Log P: 1.4308293
• 摩尔折射率: 127.2848 cm^3
• 极化性: 47.712925 Å^3
• 极化表面积: 89.04 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: 3.25
• LOG S: -4.69
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7