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

• ChemBase编号: 542435
• 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)CCc1c(Cl)cccc1)COC)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1ccccc1Cl)C)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C23H26ClN3O3S/c1-15-14-31-21(25-15)12-26(3)23(29)22-19(13-30-4)27(16(2)11-20(22)28)10-9-17-7-5-6-8-18(17)24/h5-8,11,14H,9-10,12-13H2,1-4H3
• InChIKey: ANBSHXPRYNRWHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.089649
• LogD (pH = 7.4): 3.089794
• Log P: 3.0897956
• 摩尔折射率: 126.446 cm^3
• 极化性: 47.118385 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.49
• LOG S: -4.4
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7