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

• ChemBase编号: 499577
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: n1c(c(sc1)CCNC(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(CCc1cccnc1)NCCc1scnc1C
• InChI: InChI=1S/C14H17N3OS/c1-11-13(19-10-17-11)6-8-16-14(18)5-4-12-3-2-7-15-9-12/h2-3,7,9-10H,4-6,8H2,1H3,(H,16,18)
• InChIKey: DVIOWGFIDSJMEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.144455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0981208
• LogD (pH = 7.4): 1.1890341
• Log P: 1.1903605
• 摩尔折射率: 75.5906 cm^3
• 极化性: 28.978567 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: 0.44
• LOG S: -0.28
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6