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

• ChemBase编号: 480583
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H21N3O2S/c1-4-23-14(2)10-11-17(20(23)25)19(24)22(3)12-16-13-26-18(21-16)15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3
• InChIKey: BNOJHOAUPKDNSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5164714
• LogD (pH = 7.4): 2.516578
• Log P: 2.5165794
• 摩尔折射率: 115.6 cm^3
• 极化性: 39.83701 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: 2.65
• LOG S: -4.14
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5