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

• ChemBase编号: 490056
• 分子式: C24H24N4O4S2
• 平均质量: 496.60176
• 单一同位素质量: 496.12389727
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc3c(nsn3)cc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C24H24N4O4S2/c1-31-24(30)23-20-6-8-27(15-16-4-5-18-19(13-16)26-34-25-18)9-10-28(20)22(29)14-21(23)32-11-7-17-3-2-12-33-17/h2-5,12-14H,6-11,15H2,1H3
• InChIKey: XEOXMTKTVRTHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-7-oxo-9-[2-(2-thienyl)ethoxy]-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): 1.8628707
• LogD (pH = 7.4): 3.1857278
• Log P: 3.315095
• 摩尔折射率: 133.8027 cm^3
• 极化性: 51.020344 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.14
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7