N-[2-(dimethylamino)ethyl]-3-[(2-ethylbutyl)amino]-5-[(4-methoxyphenyl)sulfamoyl]benzamide

• ChemBase编号: 367920
• 分子式: C24H36N4O4S
• 平均质量: 476.63204
• 单一同位素质量: 476.24572665
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN(C)C)cc(c1)NCC(CC)CC)Nc1ccc(cc1)OC
• Canonical SMILES: CCC(CNc1cc(cc(c1)S(=O)(=O)Nc1ccc(cc1)OC)C(=O)NCCN(C)C)CC
• InChI: InChI=1S/C24H36N4O4S/c1-6-18(7-2)17-26-21-14-19(24(29)25-12-13-28(3)4)15-23(16-21)33(30,31)27-20-8-10-22(32-5)11-9-20/h8-11,14-16,18,26-27H,6-7,12-13,17H2,1-5H3,(H,25,29)
• InChIKey: XKKUHCDSLJDAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[(2-ethylbutyl)amino]-5-[(4-methoxyphenyl)sulfamoyl]benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[(2-ethylbutyl)amino]-5-[(4-methoxyphenyl)sulfamoyl]benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[(2-ethylbutyl)amino]-5-{[(4-methoxyphenyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 7.7806773
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.17141134
• LogD (pH = 7.4): 1.8279955
• Log P: 2.1369112
• 摩尔折射率: 134.4876 cm^3
• 极化性: 51.62367 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.36
• LOG S: -4.18
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8