N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 456575
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)NC(C2CC2)c2nccc(c2)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)NC(c1nccc(c1)C)C1CC1)C
• InChI: InChI=1S/C16H19N3O2S/c1-9-6-7-17-12(8-9)13(11-4-5-11)19-15(20)14-10(2)18-16(21-3)22-14/h6-8,11,13H,4-5H2,1-3H3,(H,19,20)
• InChIKey: QPHXPQLFFUJUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.323951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5151103
• LogD (pH = 7.4): 2.5899208
• Log P: 2.5909708
• 摩尔折射率: 84.2156 cm^3
• 极化性: 32.375847 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.99
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5