2-(dimethylamino)-1-[2-(4-methylpentyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 334096
• 分子式: C14H28N2O2
• 平均质量: 256.38432
• 单一同位素质量: 256.21507815
• SMILES: N1(C(=O)CN(C)C)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)CN(C)C)C
• InChI: InChI=1S/C14H28N2O2/c1-12(2)6-5-7-13-10-16(8-9-18-13)14(17)11-15(3)4/h12-13H,5-11H2,1-4H3
• InChIKey: RGZFYEJIQWPJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[2-(4-methylpentyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[2-(4-methylpentyl)morpholin-4-yl]ethanone
• 别名: N,N-dimethyl-2-[2-(4-methylpentyl)-4-morpholinyl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34037882
• LogD (pH = 7.4): 1.2964913
• Log P: 1.6498843
• 摩尔折射率: 74.0572 cm^3
• 极化性: 29.212204 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -0.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4