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

• ChemBase编号: 432162
• 分子式: C22H23N3O5S2
• 平均质量: 473.56512
• 单一同位素质量: 473.10791285
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ncsc1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ncsc1
• InChI: InChI=1S/C22H23N3O5S2/c1-29-22(28)21-17-2-5-24(19(26)10-16-13-32-14-23-16)6-7-25(17)20(27)11-18(21)30-8-3-15-4-9-31-12-15/h4,9,11-14H,2-3,5-8,10H2,1H3
• InChIKey: YWSRDMFRWWOQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[2-(1,3-thiazol-4-yl)acetyl]-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-[2-(1,3-thiazol-4-yl)acetyl]-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(1,3-thiazol-4-ylacetyl)-9-[2-(3-thienyl)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): 1.4202313
• LogD (pH = 7.4): 1.4204282
• Log P: 1.4204307
• 摩尔折射率: 122.6427 cm^3
• 极化性: 45.96109 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: 2.8
• LOG S: -4.25
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7