4-[3-(hydroxymethyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 821410
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(C(=O)N2C(COCC2)CO)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OCC1COCCN1C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H16N2O4/c18-8-10-9-21-6-5-17(10)15(20)12-7-14(19)16-13-4-2-1-3-11(12)13/h1-4,7,10,18H,5-6,8-9H2,(H,16,19)
• InChIKey: XBSIQOVDUQMXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[3-(hydroxymethyl)morpholine-4-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[3-(hydroxymethyl)-4-morpholinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.366912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12019688
• LogD (pH = 7.4): -0.12019678
• Log P: -0.12019633
• 摩尔折射率: 77.931 cm^3
• 极化性: 29.03016 Å^3

Provided by Chembridge

• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.83