2-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 655432
• 分子式: C14H12N2OS
• 平均质量: 256.32288
• 单一同位素质量: 256.06703401
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1scnc1
• Canonical SMILES: O=c1cc(C)n(c2c1cccc2)Cc1cncs1
• InChI: InChI=1S/C14H12N2OS/c1-10-6-14(17)12-4-2-3-5-13(12)16(10)8-11-7-15-9-18-11/h2-7,9H,8H2,1H3
• InChIKey: SNTUVXULYUYCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-(1,3-thiazol-5-ylmethyl)quinolin-4-one
• 别名: 2-methyl-1-(1,3-thiazol-5-ylmethyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.0522
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.503542
• LogD (pH = 7.4): 2.5036392
• Log P: 2.5036404
• 摩尔折射率: 74.6777 cm^3
• 极化性: 27.120237 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.53
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2