N-(2-ethoxyethyl)-3-[methyl(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 819073
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N(C1CN(CC1)C)C)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C17H27N3O4S/c1-4-24-11-9-18-17(21)14-6-5-7-16(12-14)25(22,23)20(3)15-8-10-19(2)13-15/h5-7,12,15H,4,8-11,13H2,1-3H3,(H,18,21)
• InChIKey: RLCWJYWEYAEOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyethyl)-3-[methyl(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(2-ethoxyethyl)-3-[methyl(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide
• 别名: N-(2-ethoxyethyl)-3-{[methyl(1-methylpyrrolidin-3-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.979984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5039929
• LogD (pH = 7.4): 0.08346067
• Log P: 0.37762392
• 摩尔折射率: 98.3622 cm^3
• 极化性: 38.37456 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.72
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7