N-cyclobutyl-3-[(cyclopropylmethyl)(2-methoxyethyl)sulfamoyl]benzamide

• ChemBase编号: 757516
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N(CC1CC1)CCOC)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: COCCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1)CC1CC1
• InChI: InChI=1S/C18H26N2O4S/c1-24-11-10-20(13-14-8-9-14)25(22,23)17-7-2-4-15(12-17)18(21)19-16-5-3-6-16/h2,4,7,12,14,16H,3,5-6,8-11,13H2,1H3,(H,19,21)
• InChIKey: JFGVLWAYIRHNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-[(cyclopropylmethyl)(2-methoxyethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclobutyl-3-[cyclopropylmethyl(2-methoxyethyl)sulfamoyl]benzamide
• 别名: N-cyclobutyl-3-{[(cyclopropylmethyl)(2-methoxyethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.113149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7446799
• LogD (pH = 7.4): 1.7446799
• Log P: 1.74468
• 摩尔折射率: 96.7821 cm^3
• 极化性: 37.96093 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.97
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8