N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 456979
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CC2CN(c3ccccc3)CC2)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3S/c1-21(19(23)16-7-9-18(10-8-16)26(20,24)25)13-15-11-12-22(14-15)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H2,20,24,25)
• InChIKey: ZENCKGYVDYWLDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.945074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7012575
• LogD (pH = 7.4): 1.8494126
• Log P: 1.8527842
• 摩尔折射率: 103.1555 cm^3
• 极化性: 39.497036 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: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.62
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5