3-({ethyl[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}methyl)-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 655638
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(Cc1cc2cccc(c2[nH]c1=O)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C21H24N2O3/c1-3-23(13-19(25)15-7-5-9-18(24)11-15)12-17-10-16-8-4-6-14(2)20(16)22-21(17)26/h4-11,19,24-25H,3,12-13H2,1-2H3,(H,22,26)
• InChIKey: NRDFNAURFLWPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}methyl)-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({ethyl[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}methyl)-8-methyl-1H-quinolin-2-one
• 别名: 3-({ethyl[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}methyl)-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.456426
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.037899043
• LogD (pH = 7.4): 1.7306478
• Log P: 2.740255
• 摩尔折射率: 105.4836 cm^3
• 极化性: 39.463497 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 3.15
• LOG S: -3.88
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 6