2-(4-methylpentyl)-4-[2-(morpholin-4-yl)benzoyl]morpholine

• ChemBase编号: 850017
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccccc1N1CCOCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-17(2)6-5-7-18-16-23(12-15-26-18)21(24)19-8-3-4-9-20(19)22-10-13-25-14-11-22/h3-4,8-9,17-18H,5-7,10-16H2,1-2H3
• InChIKey: JPOVVSBOUYKLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpentyl)-4-[2-(morpholin-4-yl)benzoyl]morpholine
• IUPAC传统名: 2-(4-methylpentyl)-4-[2-(morpholin-4-yl)benzoyl]morpholine
• 别名: 2-(4-methylpentyl)-4-[2-(4-morpholinyl)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5021033
• LogD (pH = 7.4): 3.5021038
• Log P: 3.5021038
• 摩尔折射率: 104.8018 cm^3
• 极化性: 40.008682 Å^3
• 极化表面积: 42.01 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: 3.94
• LOG S: -3.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5