4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 820188
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(c(=O)[nH]c2c(c1C)cccc2)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C21H22N2O2/c1-15-18-7-2-3-8-19(18)22-21(24)20(15)17-6-4-5-16(13-17)14-23-9-11-25-12-10-23/h2-8,13H,9-12,14H2,1H3,(H,22,24)
• InChIKey: NDIHSHXLHRYJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1H-quinolin-2-one
• 别名: 4-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.258826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9429588
• LogD (pH = 7.4): 3.1845725
• Log P: 3.2875211
• 摩尔折射率: 101.6305 cm^3
• 极化性: 38.358894 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.08
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3