1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 654911
• 分子式: C16H16N2OS
• 平均质量: 284.37604
• 单一同位素质量: 284.09833414
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C16H16N2OS/c1-3-16-17-12(10-20-16)9-18-11(2)8-15(19)13-6-4-5-7-14(13)18/h4-8,10H,3,9H2,1-2H3
• InChIKey: NFXYUIBARGKLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methylquinolin-4-one
• 别名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.048151
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.263506
• LogD (pH = 7.4): 3.2761102
• Log P: 3.2762735
• 摩尔折射率: 83.439 cm^3
• 极化性: 30.718279 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.75
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3