4-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylbenzamide

• ChemBase编号: 344513
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(=O)(N(CC1(CO)CCCC1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H31NO3/c1-19(2,24)13-10-16-6-8-17(9-7-16)18(23)21(3)14-20(15-22)11-4-5-12-20/h6-9,22,24H,4-5,10-15H2,1-3H3
• InChIKey: FZNHAFNFRJZTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylbenzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylbenzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.898907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.701214
• LogD (pH = 7.4): 2.7012143
• Log P: 2.7012143
• 摩尔折射率: 97.4755 cm^3
• 极化性: 37.53028 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.65
• LOG S: -3.04
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7