2-methyl-1-(oxan-2-ylmethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 821891
• 分子式: C16H19NO2
• 平均质量: 257.32756
• 单一同位素质量: 257.14157885
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC1OCCCC1
• Canonical SMILES: O=c1cc(C)n(c2c1cccc2)CC1CCCCO1
• InChI: InChI=1S/C16H19NO2/c1-12-10-16(18)14-7-2-3-8-15(14)17(12)11-13-6-4-5-9-19-13/h2-3,7-8,10,13H,4-6,9,11H2,1H3
• InChIKey: ZWGSADAWAVBKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(oxan-2-ylmethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-(oxan-2-ylmethyl)quinolin-4-one
• 别名: 2-methyl-1-(tetrahydro-2H-pyran-2-ylmethyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.069775
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.85088
• LogD (pH = 7.4): 2.8510902
• Log P: 2.8510928
• 摩尔折射率: 77.9283 cm^3
• 极化性: 28.923119 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.97
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 2