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

• ChemBase编号: 585786
• 分子式: C24H24N2O6S
• 平均质量: 468.52216
• 单一同位素质量: 468.1355075
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3OCOc3ccc1)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C24H24N2O6S/c1-29-24(28)22-18-7-8-25(13-16-4-2-6-19-23(16)32-15-31-19)9-10-26(18)21(27)12-20(22)30-14-17-5-3-11-33-17/h2-6,11-12H,7-10,13-15H2,1H3
• InChIKey: YRMOLLBKKVEPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-4-ylmethyl)-7-oxo-9-(2-thienylmethoxy)-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): 0.9725092
• LogD (pH = 7.4): 2.3531919
• Log P: 2.5060382
• 摩尔折射率: 124.2218 cm^3
• 极化性: 47.287624 Å^3
• 极化表面积: 77.54 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: 3.22
• LOG S: -3.1
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6