3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(phenylcarbamoyl)ethyl]propanamide

• ChemBase编号: 503241
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(c(sc1)CCC(=O)NCCC(=O)Nc1ccccc1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C16H19N3O2S/c1-12-14(22-11-18-12)7-8-15(20)17-10-9-16(21)19-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,17,20)(H,19,21)
• InChIKey: SYBHNGPSRDGWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(phenylcarbamoyl)ethyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(phenylcarbamoyl)ethyl]propanamide
• 别名: N~3~-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-N~1~-phenyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.115072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5438632
• LogD (pH = 7.4): 1.5441923
• Log P: 1.5441965
• 摩尔折射率: 87.4848 cm^3
• 极化性: 32.929638 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.31
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7