3-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 752050
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C16H20N2O3/c1-17-15-5-3-2-4-12(15)8-13(16(17)20)9-18-6-7-21-11-14(18)10-19/h2-5,8,14,19H,6-7,9-11H2,1H3
• InChIKey: DJTGQPULITYEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.03829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5704425
• LogD (pH = 7.4): 0.38843554
• Log P: 0.43589887
• 摩尔折射率: 81.2907 cm^3
• 极化性: 31.152374 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.55
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3