1-ethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 672080
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)Cc2ncccc2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H21N3O2S/c1-3-22-10-7-16(12-19(22)24)20(25)23(13-17-6-4-5-9-21-17)14-18-15(2)8-11-26-18/h4-12H,3,13-14H2,1-2H3
• InChIKey: TYDFUQNSEDUXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
• 别名: 1-ethyl-N-[(3-methyl-2-thienyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3941984
• LogD (pH = 7.4): 2.4116306
• Log P: 2.4118578
• 摩尔折射率: 103.7826 cm^3
• 极化性: 39.05435 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.38
• LOG S: -1.76
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6