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

• ChemBase编号: 490124
• 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)Cc1sccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C23H23N3O5S/c1-30-23(29)22-18-7-9-25(20(27)13-17-6-4-12-32-17)10-11-26(18)21(28)14-19(22)31-15-16-5-2-3-8-24-16/h2-6,8,12,14H,7,9-11,13,15H2,1H3
• InChIKey: QKFXJWXQVRPARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-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 7-oxo-9-(pyridin-2-ylmethoxy)-3-[2-(thiophen-2-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(2-pyridinylmethoxy)-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): 1.075491
• LogD (pH = 7.4): 1.0832652
• Log P: 1.0833652
• 摩尔折射率: 120.1563 cm^3
• 极化性: 45.457966 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.17
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6