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

• ChemBase编号: 580085
• 分子式: C22H22N4O5S
• 平均质量: 454.49888
• 单一同位素质量: 454.13109082
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ncsc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cscn1
• InChI: InChI=1S/C22H22N4O5S/c1-30-22(29)21-17-5-7-25(19(27)10-16-13-32-14-24-16)8-9-26(17)20(28)11-18(21)31-12-15-4-2-3-6-23-15/h2-4,6,11,13-14H,5,7-10,12H2,1H3
• InChIKey: NUHJVBIAMNCZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[2-(1,3-thiazol-4-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[2-(1,3-thiazol-4-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(2-pyridinylmethoxy)-3-(1,3-thiazol-4-ylacetyl)-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): 0.20705336
• LogD (pH = 7.4): 0.21502437
• Log P: 0.21512696
• 摩尔折射率: 118.1028 cm^3
• 极化性: 44.61826 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.32
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 6