3-(3-hydroxy-3-methylbutyl)-N-[2-(1-hydroxycyclopentyl)ethyl]benzamide

• ChemBase编号: 607207
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCC1(O)CCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCC1(O)CCCC1
• InChI: InChI=1S/C19H29NO3/c1-18(2,22)11-8-15-6-5-7-16(14-15)17(21)20-13-12-19(23)9-3-4-10-19/h5-7,14,22-23H,3-4,8-13H2,1-2H3,(H,20,21)
• InChIKey: VCLKIBPPXSNXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1-hydroxycyclopentyl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1-hydroxycyclopentyl)ethyl]benzamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.50753
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.358922
• LogD (pH = 7.4): 2.3589222
• Log P: 2.3589222
• 摩尔折射率: 92.7225 cm^3
• 极化性: 35.68931 Å^3
• 极化表面积: 69.56 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: 2.08
• LOG S: -3.31
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7