N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-2-yl)acetamide

• ChemBase编号: 737811
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: n1c(c(sc1CCC)CNC(=O)Cc1ncccc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Cc1ccccn1)C
• InChI: InChI=1S/C15H19N3OS/c1-3-6-15-18-11(2)13(20-15)10-17-14(19)9-12-7-4-5-8-16-12/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,17,19)
• InChIKey: YZALARLADAEGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-2-yl)acetamide
• 别名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.988489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0827038
• LogD (pH = 7.4): 2.1107802
• Log P: 2.1111503
• 摩尔折射率: 79.4208 cm^3
• 极化性: 30.735367 Å^3
• 极化表面积: 54.88 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: 1.27
• LOG S: -1.09
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6