N-[(3-methylpyridin-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 774277
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(NCc1ncccc1C)c1ccc(C(=O)N2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1C(=O)c1ccc(cc1)S(=O)(=O)NCc1ncccc1C
• InChI: InChI=1S/C19H23N3O3S/c1-14-5-3-11-20-18(14)13-21-26(24,25)17-9-7-16(8-10-17)19(23)22-12-4-6-15(22)2/h3,5,7-11,15,21H,4,6,12-13H2,1-2H3
• InChIKey: JUSVKRQIHOTJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(3-methylpyridin-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[(3-methyl-2-pyridinyl)methyl]-4-[(2-methyl-1-pyrrolidinyl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.871659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9701157
• LogD (pH = 7.4): 2.0229757
• Log P: 2.0250115
• 摩尔折射率: 100.9189 cm^3
• 极化性: 39.224785 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.75
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4