N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 513441
• 分子式: C22H27N3O4S2
• 平均质量: 461.59748
• 单一同位素质量: 461.14429836
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1cccc2c1nsn2)C1CCCC1
• InChI: InChI=1S/C22H27N3O4S2/c1-15(2)29-20-13-16(11-12-19(20)28-3)14-25(17-7-4-5-8-17)31(26,27)21-10-6-9-18-22(21)24-30-23-18/h6,9-13,15,17H,4-5,7-8,14H2,1-3H3
• InChIKey: IGAFRRRHPWTUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7074733
• LogD (pH = 7.4): 4.7074733
• Log P: 4.7074733
• 摩尔折射率: 121.6113 cm^3
• 极化性: 48.726322 Å^3
• 极化表面积: 81.62 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: 5.31
• LOG S: -3.58
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 5