N-benzyl-2-ethyl-1,6-dimethyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 387086
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(c(n(c(cc1=O)C)C)CC)C(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: CCc1n(C)c(C)cc(=O)c1C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-4-17-20(18(25)12-15(2)23(17)3)21(26)24(14-19-22-10-11-27-19)13-16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3
• InChIKey: ZXCKNWQDHUWQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-ethyl-1,6-dimethyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-2-ethyl-1,6-dimethyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-benzyl-2-ethyl-1,6-dimethyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9918315
• LogD (pH = 7.4): 2.992023
• Log P: 2.9920254
• 摩尔折射率: 110.5238 cm^3
• 极化性: 41.00004 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: 1.21
• LOG S: -3.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6