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

• ChemBase编号: 627698
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)6-5-8-16-13-22(10-11-25-16)20(24)17-12-15-7-3-4-9-18(15)21-19(17)23/h3-4,7,9,12,14,16H,5-6,8,10-11,13H2,1-2H3,(H,21,23)
• InChIKey: MTVUFHHNOWWGKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.77186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1661167
• LogD (pH = 7.4): 3.1661153
• Log P: 3.166117
• 摩尔折射率: 99.338 cm^3
• 极化性: 37.578617 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.08
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5