2-[N-(4-methylphenyl)methanesulfonamido]-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 850951
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(N(CC(=O)NCCCc1ccncc1)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NCCCc1ccncc1
• InChI: InChI=1S/C18H23N3O3S/c1-15-5-7-17(8-6-15)21(25(2,23)24)14-18(22)20-11-3-4-16-9-12-19-13-10-16/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,20,22)
• InChIKey: JQTFNXPOMCFOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[3-(pyridin-4-yl)propyl]acetamide
• 别名: 2-[(4-methylphenyl)(methylsulfonyl)amino]-N-(3-pyridin-4-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.750663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1015296
• LogD (pH = 7.4): 1.2164865
• Log P: 1.2182298
• 摩尔折射率: 97.2943 cm^3
• 极化性: 38.35564 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.1
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7