N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide

• ChemBase编号: 818202
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c(scc1C(C)C)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1scc(n1)C(C)C)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C16H21N3O2S/c1-11(2)13-10-22-16(18-13)15(21)17-8-5-9-19-12(3)6-4-7-14(19)20/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,17,21)
• InChIKey: VZTGILAJDAKJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide
• IUPAC传统名: 4-isopropyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-1,3-thiazole-2-carboxamide
• 别名: 4-isopropyl-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.363943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7898372
• LogD (pH = 7.4): 1.7898334
• Log P: 1.7898376
• 摩尔折射率: 90.1691 cm^3
• 极化性: 32.99908 Å^3
• 极化表面积: 62.3 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: 2.2
• LOG S: -3.41
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6