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

• ChemBase编号: 452335
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H28N2O3/c1-14(2)5-4-6-16-13-23(9-10-26-16)21(25)18-12-20(24)22-19-8-7-15(3)11-17(18)19/h7-8,11-12,14,16H,4-6,9-10,13H2,1-3H3,(H,22,24)
• InChIKey: AKTXOLZOBXLWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-quinolin-2-one
• 别名: 6-methyl-4-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.629195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.583382
• LogD (pH = 7.4): 3.5833824
• Log P: 3.5833826
• 摩尔折射率: 104.3041 cm^3
• 极化性: 39.3367 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: 3.25
• LOG S: -4.58
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5