N-ethyl-3,4-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 699528
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC2CN(CC2)C)CC)cc(c1C)C)N
• Canonical SMILES: CCN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)CC1CCN(C1)C
• InChI: InChI=1S/C17H27N3O3S/c1-5-20(11-14-6-7-19(4)10-14)17(21)15-8-12(2)13(3)16(9-15)24(18,22)23/h8-9,14H,5-7,10-11H2,1-4H3,(H2,18,22,23)
• InChIKey: KMQZNIPIYVJDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,4-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: N-ethyl-3,4-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-ethyl-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.199064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8060669
• LogD (pH = 7.4): -0.17226237
• Log P: 1.1224449
• 摩尔折射率: 97.488 cm^3
• 极化性: 37.508976 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.41
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5