1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 747404
• 分子式: C23H26ClN3O3S
• 平均质量: 459.98884
• 单一同位素质量: 459.13834039
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: COCc1c(C(=O)NC(c2csc(n2)C)C)c(=O)cc(n1CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C23H26ClN3O3S/c1-14-10-21(28)22(23(29)25-15(2)19-13-31-16(3)26-19)20(12-30-4)27(14)9-8-17-6-5-7-18(24)11-17/h5-7,10-11,13,15H,8-9,12H2,1-4H3,(H,25,29)
• InChIKey: WUEMOTIHYNMINO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.36528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4340277
• LogD (pH = 7.4): 3.4348688
• Log P: 3.4348838
• 摩尔折射率: 126.0432 cm^3
• 极化性: 47.11726 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.92
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7