2-(dimethylamino)-N-[5-({[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}amino)-2-methylphenyl]acetamide

• ChemBase编号: 741414
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N[C@@H](c1ccccc1)CO)Nc1cc(NC(=O)CN(C)C)c(cc1)C
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)Nc1ccc(c(c1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-9-10-16(11-17(14)22-19(26)12-24(2)3)21-20(27)23-18(13-25)15-7-5-4-6-8-15/h4-11,18,25H,12-13H2,1-3H3,(H,22,26)(H2,21,23,27)/t18-/m1/s1
• InChIKey: FLYZJUBIDZELBT-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[5-({[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}amino)-2-methylphenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[5-({[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}amino)-2-methylphenyl]acetamide
• 别名: N~1~-{5-[({[(1S)-2-hydroxy-1-phenylethyl]amino}carbonyl)amino]-2-methylphenyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.160267
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.17027134
• LogD (pH = 7.4): 1.6388553
• Log P: 1.8378551
• 摩尔折射率: 108.4027 cm^3
• 极化性: 40.249966 Å^3
• 极化表面积: 93.7 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: 4
• 质子供体: 4
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 7