4-[2-(cyclohexylmethyl)morpholin-4-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 544099
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C17H30N2O3/c1-18(2)16(20)8-9-17(21)19-10-11-22-15(13-19)12-14-6-4-3-5-7-14/h14-15H,3-13H2,1-2H3
• InChIKey: OSQIAPJCJLSESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(cyclohexylmethyl)morpholin-4-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[2-(cyclohexylmethyl)morpholin-4-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[2-(cyclohexylmethyl)-4-morpholinyl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2045008
• LogD (pH = 7.4): 1.2045009
• Log P: 1.2045009
• 摩尔折射率: 85.9359 cm^3
• 极化性: 33.705204 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.62
• LOG S: -1.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5