2-{[2-(cyclohexylmethyl)morpholin-4-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 396422
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: c1c(=O)c(coc1CN1CC(OCC1)CC1CCCCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27NO4/c1-21-18-13-23-16(10-17(18)20)12-19-7-8-22-15(11-19)9-14-5-3-2-4-6-14/h10,13-15H,2-9,11-12H2,1H3
• InChIKey: PXKOYXYSZNOPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(cyclohexylmethyl)morpholin-4-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[2-(cyclohexylmethyl)morpholin-4-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[2-(cyclohexylmethyl)-4-morpholinyl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4021301
• LogD (pH = 7.4): 2.639216
• Log P: 2.6432567
• 摩尔折射率: 90.9114 cm^3
• 极化性: 34.895622 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.97
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5