N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 771751
• 分子式: C14H17N3OS2
• 平均质量: 307.43428
• 单一同位素质量: 307.08130418
• SMILES: n1c(csc1CSC)CNC(=O)CCc1ccncc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCc1ccncc1
• InChI: InChI=1S/C14H17N3OS2/c1-19-10-14-17-12(9-20-14)8-16-13(18)3-2-11-4-6-15-7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,16,18)
• InChIKey: NVIQGJJHODJUIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.742147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3393854
• LogD (pH = 7.4): 1.4542593
• Log P: 1.4560009
• 摩尔折射率: 82.7483 cm^3
• 极化性: 32.125717 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 0.9
• LOG S: -0.91
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7