N'-[(1R)-2-hydroxy-1-phenylethyl]-N-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 512746
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(NC(=O)CCC(=O)N[C@H](c2ccccc2)CO)c(cc(cc1C)C)C
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-14-11-15(2)21(16(3)12-14)23-20(26)10-9-19(25)22-18(13-24)17-7-5-4-6-8-17/h4-8,11-12,18,24H,9-10,13H2,1-3H3,(H,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: KNTHVDVDVVEOJL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1R)-2-hydroxy-1-phenylethyl]-N-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N'-[(1R)-2-hydroxy-1-phenylethyl]-N-(2,4,6-trimethylphenyl)succinamide
• 别名: N-[(1R)-2-hydroxy-1-phenylethyl]-N'-mesitylsuccinamide

理论计算性质

JChem

• Acid pKa: 13.504074
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0869546
• LogD (pH = 7.4): 3.0869544
• Log P: 3.0869548
• 摩尔折射率: 104.2319 cm^3
• 极化性: 39.28588 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 1.93
• LOG S: -3.43
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7