N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 822903
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C17H23N3OS/c1-6-13-7-8-14(18-9-13)10-20(5)17(21)15-12(4)19-16(22-15)11(2)3/h7-9,11H,6,10H2,1-5H3
• InChIKey: NFHOZOBWHXHQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0578039
• LogD (pH = 7.4): 3.1060364
• Log P: 3.1066902
• 摩尔折射率: 89.7316 cm^3
• 极化性: 34.140312 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.86
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5