1-[2-(cyclohexylmethyl)morpholin-4-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 533244
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: C(=O)(N1CC(OCC1)CC1CCCCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C19H25NO3/c21-18(16-9-5-2-6-10-16)19(22)20-11-12-23-17(14-20)13-15-7-3-1-4-8-15/h2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2
• InChIKey: MJXHCQOMIVOVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-2-phenylethane-1,2-dione
• 别名: 2-[2-(cyclohexylmethyl)-4-morpholinyl]-2-oxo-1-phenylethanone

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.38
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.4530618
• LogD (pH = 7.4): 3.4530618
• Log P: 3.4530618
• 摩尔折射率: 89.039 cm^3
• 极化性: 34.757774 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3