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

• ChemBase编号: 507209
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1c(scc1CN(C(=O)c1cc(=O)n(cc1)CC)C)c1ccccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O2S/c1-3-22-10-9-15(11-17(22)23)19(24)21(2)12-16-13-25-18(20-16)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
• InChIKey: RDSQHZLIRADXNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.162209
• LogD (pH = 7.4): 2.162316
• Log P: 2.1623173
• 摩尔折射率: 109.7058 cm^3
• 极化性: 37.996212 Å^3
• 极化表面积: 53.51 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: 2.02
• LOG S: -3.5
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5