6-methyl-3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 748033
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)C)CC=C)CN(Cc1ncsc1)C
• Canonical SMILES: C=CCn1c(=O)c(CN(Cc2cscn2)C)cc2c1ccc(c2)C
• InChI: InChI=1S/C19H21N3OS/c1-4-7-22-18-6-5-14(2)8-15(18)9-16(19(22)23)10-21(3)11-17-12-24-13-20-17/h4-6,8-9,12-13H,1,7,10-11H2,2-3H3
• InChIKey: BOBFHUSNGLQZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-1-(prop-2-en-1-yl)quinolin-2-one
• 别名: 1-allyl-6-methyl-3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0394316
• LogD (pH = 7.4): 2.9523156
• Log P: 2.9941432
• 摩尔折射率: 99.7564 cm^3
• 极化性: 37.61302 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6