N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-[(4-hydroxyphenyl)methyl]benzamide

• ChemBase编号: 396954
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C1CC1
• InChI: InChI=1S/C22H27NO3/c1-22(2,26)13-12-16-4-3-5-18(14-16)21(25)23(19-8-9-19)15-17-6-10-20(24)11-7-17/h3-7,10-11,14,19,24,26H,8-9,12-13,15H2,1-2H3
• InChIKey: HOOGPBDBDNDBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-[(4-hydroxyphenyl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-[(4-hydroxyphenyl)methyl]benzamide
• 别名: N-cyclopropyl-N-(4-hydroxybenzyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.48884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.820698
• LogD (pH = 7.4): 3.8172379
• Log P: 3.8207424
• 摩尔折射率: 103.9634 cm^3
• 极化性: 39.74125 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: 2.2
• LOG S: -3.08
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7