methyl 4-[2-(cyclohexylmethyl)morpholin-4-yl]-4-oxobutanoate

• ChemBase编号: 599673
• 分子式: C16H27NO4
• 平均质量: 297.38988
• 单一同位素质量: 297.19400835
• SMILES: N1(C(=O)CCC(=O)OC)CC(OCC1)CC1CCCCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C16H27NO4/c1-20-16(19)8-7-15(18)17-9-10-21-14(12-17)11-13-5-3-2-4-6-13/h13-14H,2-12H2,1H3
• InChIKey: AFPBAXCWZGAXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(cyclohexylmethyl)morpholin-4-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[2-(cyclohexylmethyl)morpholin-4-yl]-4-oxobutanoate
• 别名: methyl 4-[2-(cyclohexylmethyl)-4-morpholinyl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7099854
• LogD (pH = 7.4): 1.7099854
• Log P: 1.7099854
• 摩尔折射率: 79.0894 cm^3
• 极化性: 31.437164 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.62
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5