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

• ChemBase编号: 452011
• 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)NCCCc1cnccc1)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)NCCCc1cccnc1
• InChI: InChI=1S/C18H23N3O3S/c1-15-6-3-9-17(12-15)21(25(2,23)24)14-18(22)20-11-5-8-16-7-4-10-19-13-16/h3-4,6-7,9-10,12-13H,5,8,11,14H2,1-2H3,(H,20,22)
• InChIKey: WDDPGCUMUHVFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.753663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1257741
• LogD (pH = 7.4): 1.2168987
• Log P: 1.2182298
• 摩尔折射率: 97.2943 cm^3
• 极化性: 38.356453 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