7-methyl-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 706958
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)C)Cc1nccs1
• InChI: InChI=1S/C16H17N3OS/c1-11-3-4-12-8-13(16(20)18-14(12)7-11)9-19(2)10-15-17-5-6-21-15/h3-8H,9-10H2,1-2H3,(H,18,20)
• InChIKey: WGWWVNYJXSCJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3100865
• LogD (pH = 7.4): 2.3338442
• Log P: 2.390522
• 摩尔折射率: 87.327 cm^3
• 极化性: 32.332718 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.559465

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.16
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4