N-[(2-chlorophenyl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide

• ChemBase编号: 469512
• 分子式: C21H26ClNO3
• 平均质量: 375.88904
• 单一同位素质量: 375.16012138
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CCO)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClNO3/c1-21(2,26)12-11-16-7-9-17(10-8-16)20(25)23(13-14-24)15-18-5-3-4-6-19(18)22/h3-10,24,26H,11-15H2,1-2H3
• InChIKey: UFVUJCUOSOTDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide
• 别名: N-(2-chlorobenzyl)-N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.1679325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5726857
• LogD (pH = 7.4): 3.5726857
• Log P: 3.5726857
• 摩尔折射率: 105.8684 cm^3
• 极化性: 40.51217 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.22
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8