3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 686674
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(C(=O)N2CC(OCC2)CC2CCCCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c1-13-7-8-16(17(21)19-13)18(22)20-9-10-23-15(12-20)11-14-5-3-2-4-6-14/h7-8,14-15H,2-6,9-12H2,1H3,(H,19,21)
• InChIKey: YFNRYIDWYNQTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[2-(cyclohexylmethyl)-4-morpholinyl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.751376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7687496
• LogD (pH = 7.4): 1.7685808
• Log P: 1.7687521
• 摩尔折射率: 90.722 cm^3
• 极化性: 34.331398 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.93
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3