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

• ChemBase编号: 861593
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H27NO3/c1-21(2,24)13-12-16-8-10-18(11-9-16)20(23)22(3)15-17-6-5-7-19(14-17)25-4/h5-11,14,24H,12-13,15H2,1-4H3
• InChIKey: CMQGTFWLRLDDDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5010717
• LogD (pH = 7.4): 3.501072
• Log P: 3.501072
• 摩尔折射率: 101.2345 cm^3
• 极化性: 38.70168 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7