N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 762421
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: C(=O)(NCC(COC1CCCCC1)O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCC(COC1CCCCC1)O
• InChI: InChI=1S/C20H29NO5/c1-2-19(23)15-8-10-18(11-9-15)26-14-20(24)21-12-16(22)13-25-17-6-4-3-5-7-17/h8-11,16-17,22H,2-7,12-14H2,1H3,(H,21,24)
• InChIKey: MUUMUAPEDMSMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.7140665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0904348
• LogD (pH = 7.4): 2.0904346
• Log P: 2.0904348
• 摩尔折射率: 98.3746 cm^3
• 极化性: 38.64879 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.06
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 10