1-[2-(2,3-dimethylphenoxy)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 713914
• 分子式: C19H19NO2
• 平均质量: 293.35966
• 单一同位素质量: 293.14157885
• SMILES: n1(c(=O)ccc2c1cccc2)CCOc1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(cccc1C)OCCn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C19H19NO2/c1-14-6-5-9-18(15(14)2)22-13-12-20-17-8-4-3-7-16(17)10-11-19(20)21/h3-11H,12-13H2,1-2H3
• InChIKey: LCXVZWPLLDLHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dimethylphenoxy)ethyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[2-(2,3-dimethylphenoxy)ethyl]quinolin-2-one
• 别名: 1-[2-(2,3-dimethylphenoxy)ethyl]quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1321006
• LogD (pH = 7.4): 4.1321006
• Log P: 4.1321006
• 摩尔折射率: 89.0297 cm^3
• 极化性: 33.64745 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.09
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 4