methyl 5-[2-(cyclohexylmethyl)morpholin-4-yl]-5-oxopentanoate

• ChemBase编号: 408815
• 分子式: C17H29NO4
• 平均质量: 311.41646
• 单一同位素质量: 311.20965841
• SMILES: N1(C(=O)CCCC(=O)OC)CC(OCC1)CC1CCCCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C17H29NO4/c1-21-17(20)9-5-8-16(19)18-10-11-22-15(13-18)12-14-6-3-2-4-7-14/h14-15H,2-13H2,1H3
• InChIKey: YHIVUCLZMJZHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(cyclohexylmethyl)morpholin-4-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[2-(cyclohexylmethyl)morpholin-4-yl]-5-oxopentanoate
• 别名: methyl 5-[2-(cyclohexylmethyl)-4-morpholinyl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.154554
• LogD (pH = 7.4): 2.1545541
• Log P: 2.1545541
• 摩尔折射率: 83.6904 cm^3
• 极化性: 33.27202 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.07
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6