N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 629332
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1c(C)cc(nc1OC)C
• InChI: InChI=1S/C16H21N3O2S/c1-5-6-14-19-13(9-22-14)15(20)17-8-12-10(2)7-11(3)18-16(12)21-4/h7,9H,5-6,8H2,1-4H3,(H,17,20)
• InChIKey: OHKNFZXZYOAAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.382042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.922223
• LogD (pH = 7.4): 2.9484081
• Log P: 2.948753
• 摩尔折射率: 87.4032 cm^3
• 极化性: 33.006855 Å^3
• 极化表面积: 64.11 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: 2.92
• LOG S: -4.02
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6