N-[1-(4-methanesulfonylphenyl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 676896
• 分子式: C16H20N2O3S2
• 平均质量: 352.4716
• 单一同位素质量: 352.09153451
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)CCc2c(ncs2)C)C)cc1)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)S(=O)(=O)C)C)CCc1scnc1C
• InChI: InChI=1S/C16H20N2O3S2/c1-11(13-4-6-14(7-5-13)23(3,20)21)18-16(19)9-8-15-12(2)17-10-22-15/h4-7,10-11H,8-9H2,1-3H3,(H,18,19)
• InChIKey: OIQKKDRGUFXRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{1-[4-(methylsulfonyl)phenyl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.58118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.375922
• LogD (pH = 7.4): 1.3762511
• Log P: 1.3762553
• 摩尔折射率: 91.4585 cm^3
• 极化性: 35.883137 Å^3
• 极化表面积: 76.13 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.23
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 6