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

• ChemBase编号: 330778
• 分子式: C22H20ClN3O5S
• 平均质量: 473.9293
• 单一同位素质量: 473.08121944
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(ccs1)Cl)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C22H20ClN3O5S/c1-30-22(29)19-16-5-8-25(21(28)20-15(23)6-11-32-20)9-10-26(16)18(27)12-17(19)31-13-14-4-2-3-7-24-14/h2-4,6-7,11-12H,5,8-10,13H2,1H3
• InChIKey: MFRNMQCGZPPMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-chlorothiophene-2-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-chlorothiophene-2-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3-chloro-2-thienyl)carbonyl]-7-oxo-9-(2-pyridinylmethoxy)-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): 1.6993703
• LogD (pH = 7.4): 1.7071445
• Log P: 1.7072445
• 摩尔折射率: 120.9097 cm^3
• 极化性: 45.390274 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.72
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5