6,8-dimethyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 686497
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1cc2cc(C)cc(c2[nH]c1=O)C)CCc1scnc1C
• InChI: InChI=1S/C19H23N3OS/c1-12-7-13(2)18-15(8-12)9-16(19(23)21-18)10-22(4)6-5-17-14(3)20-11-24-17/h7-9,11H,5-6,10H2,1-4H3,(H,21,23)
• InChIKey: DHFOOIXUZFDWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32743958
• LogD (pH = 7.4): 2.0189762
• Log P: 3.3832476
• 摩尔折射率: 102.2822 cm^3
• 极化性: 37.61513 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.17
• LOG S: -4.4
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5