4-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cyclopentyl]benzamide

• ChemBase编号: 350893
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(NC1(CO)CCCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO3/c1-17(2,22)12-9-14-5-7-15(8-6-14)16(21)19-18(13-20)10-3-4-11-18/h5-8,20,22H,3-4,9-13H2,1-2H3,(H,19,21)
• InChIKey: LMNJFXVOALBBBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.587071
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2989624
• LogD (pH = 7.4): 2.2989626
• Log P: 2.2989626
• 摩尔折射率: 87.8571 cm^3
• 极化性: 33.84854 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -2.9
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6