N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 357115
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C(=O)(N(CC1(CO)CCCC1)C)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(CC1(CO)CCCC1)C
• InChI: InChI=1S/C19H27NO4/c1-3-17(22)15-6-8-16(9-7-15)24-12-18(23)20(2)13-19(14-21)10-4-5-11-19/h6-9,21H,3-5,10-14H2,1-2H3
• InChIKey: PKSQNIFJTZILCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(4-propanoylphenoxy)acetamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.051315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.959095
• LogD (pH = 7.4): 1.959095
• Log P: 1.959095
• 摩尔折射率: 92.5679 cm^3
• 极化性: 36.101105 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.29
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8