3-[(cyclopropylmethyl)amino]-N-(3,5-dimethoxyphenyl)-5-(dimethylsulfamoyl)benzamide

• ChemBase编号: 646721
• 分子式: C21H27N3O5S
• 平均质量: 433.52118
• 单一同位素质量: 433.16714198
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(cc(c2)OC)OC)cc(c1)NCC1CC1)N(C)C
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c1cc(NCC2CC2)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H27N3O5S/c1-24(2)30(26,27)20-8-15(7-16(11-20)22-13-14-5-6-14)21(25)23-17-9-18(28-3)12-19(10-17)29-4/h7-12,14,22H,5-6,13H2,1-4H3,(H,23,25)
• InChIKey: KIJWSRJTUJGCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopropylmethyl)amino]-N-(3,5-dimethoxyphenyl)-5-(dimethylsulfamoyl)benzamide
• IUPAC传统名: 3-[(cyclopropylmethyl)amino]-N-(3,5-dimethoxyphenyl)-5-(dimethylsulfamoyl)benzamide
• 别名: 3-[(cyclopropylmethyl)amino]-N-(3,5-dimethoxyphenyl)-5-[(dimethylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.338459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0553465
• LogD (pH = 7.4): 2.0565069
• Log P: 2.0565264
• 摩尔折射率: 118.605 cm^3
• 极化性: 44.742638 Å^3
• 极化表面积: 96.97 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: 6
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.11
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6