N-[(2,3-dimethylphenyl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 460898
• 分子式: C22H29NO2
• 平均质量: 339.47116
• 单一同位素质量: 339.21982917
• SMILES: C(=O)(N(Cc1c(c(ccc1)C)C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1cccc(c1C)C
• InChI: InChI=1S/C22H29NO2/c1-16-7-6-8-20(17(16)2)15-23(5)21(24)19-11-9-18(10-12-19)13-14-22(3,4)25/h6-12,25H,13-15H2,1-5H3
• InChIKey: WRSBIXGASACKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-(2,3-dimethylbenzyl)-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.685586
• LogD (pH = 7.4): 4.685586
• Log P: 4.685586
• 摩尔折射率: 104.8537 cm^3
• 极化性: 39.72893 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.66
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6