3-(3,5-dimethylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide

• ChemBase编号: 709047
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(N(CCNC(=O)CCc1cc(cc(c1)C)C)C)C
• Canonical SMILES: O=C(CCc1cc(C)cc(c1)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H24N2O3S/c1-12-9-13(2)11-14(10-12)5-6-15(18)16-7-8-17(3)21(4,19)20/h9-11H,5-8H2,1-4H3,(H,16,18)
• InChIKey: ZCSQSKCUDDSCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.663314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2397166
• LogD (pH = 7.4): 1.2397166
• Log P: 1.2397166
• 摩尔折射率: 84.6592 cm^3
• 极化性: 33.277653 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.35
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6