methyl 3-(3-methylthiophene-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: 346478
• 分子式: C23H23N3O5S
• 平均质量: 453.51082
• 单一同位素质量: 453.13584185
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(ccs1)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C23H23N3O5S/c1-15-7-12-32-21(15)22(28)25-9-6-17-20(23(29)30-2)18(13-19(27)26(17)11-10-25)31-14-16-5-3-4-8-24-16/h3-5,7-8,12-13H,6,9-11,14H2,1-2H3
• InChIKey: SVLCBZRXHALGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methylthiophene-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-methylthiophene-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-methyl-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): 1.608747
• LogD (pH = 7.4): 1.6165211
• Log P: 1.6166213
• 摩尔折射率: 121.1461 cm^3
• 极化性: 45.18553 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: 1.54
• LOG S: -4.47
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5