N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-6-ethyl-N,1,5-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 777547
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-8-15-10(2)9-14(18(23)21(15)7)17(22)20(6)11(3)16-12(4)24-13(5)19-16/h9,11H,8H2,1-7H3
• InChIKey: RHDBUERBUZFUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-6-ethyl-N,1,5-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-6-ethyl-N,1,5-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6-ethyl-N,1,5-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.235291
• LogD (pH = 7.4): 2.238533
• Log P: 2.2385745
• 摩尔折射率: 98.5467 cm^3
• 极化性: 36.782284 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.37
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4