4-(2,5-dimethylbenzoyl)-2-(4-methylpentyl)morpholine

• ChemBase编号: 675220
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: C(=O)(N1CC(OCC1)CCCC(C)C)c1c(ccc(c1)C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H29NO2/c1-14(2)6-5-7-17-13-20(10-11-22-17)19(21)18-12-15(3)8-9-16(18)4/h8-9,12,14,17H,5-7,10-11,13H2,1-4H3
• InChIKey: UAOIJNKLKWLGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylbenzoyl)-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-(2,5-dimethylbenzoyl)-2-(4-methylpentyl)morpholine
• 别名: 4-(2,5-dimethylbenzoyl)-2-(4-methylpentyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.639403
• LogD (pH = 7.4): 4.639403
• Log P: 4.639403
• 摩尔折射率: 91.3811 cm^3
• 极化性: 35.07023 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.64
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5