N-[1-(hydroxymethyl)cyclopentyl]-4-pentanamidobenzamide

• ChemBase编号: 385063
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(NC1(CO)CCCC1)c1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NC1(CO)CCCC1
• InChI: InChI=1S/C18H26N2O3/c1-2-3-6-16(22)19-15-9-7-14(8-10-15)17(23)20-18(13-21)11-4-5-12-18/h7-10,21H,2-6,11-13H2,1H3,(H,19,22)(H,20,23)
• InChIKey: CMZSSSDRSJFUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-4-pentanamidobenzamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-4-pentanamidobenzamide
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-4-(pentanoylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.5657625
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.463314
• LogD (pH = 7.4): 2.463314
• Log P: 2.4633143
• 摩尔折射率: 91.3201 cm^3
• 极化性: 34.509003 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 2.66
• LOG S: -3.79
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7