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

• ChemBase编号: 828301
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C(=O)(N(Cc1cc(O)ccc1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H25NO3/c1-20(2,24)12-11-15-7-9-17(10-8-15)19(23)21(3)14-16-5-4-6-18(22)13-16/h4-10,13,22,24H,11-12,14H2,1-3H3
• InChIKey: FSXXQKUGESVOBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.41468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3551252
• LogD (pH = 7.4): 3.3510242
• Log P: 3.3551779
• 摩尔折射率: 96.7522 cm^3
• 极化性: 36.786335 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.83
• LOG S: -2.57
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6