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

• ChemBase编号: 480062
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(c(n(c(cc1=O)C)CC1CCCCC1)COC)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COCc1c(c(=O)cc(n1CC1CCCCC1)C)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C22H31N3O3S/c1-15-10-20(26)21(22(27)24(3)12-18-14-29-16(2)23-18)19(13-28-4)25(15)11-17-8-6-5-7-9-17/h10,14,17H,5-9,11-13H2,1-4H3
• InChIKey: AOMBECLYZFQNGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5859177
• LogD (pH = 7.4): 2.5868876
• Log P: 2.5869
• 摩尔折射率: 118.0186 cm^3
• 极化性: 44.199387 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.74
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6