N'-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-N-(2,5-dimethylphenyl)propanediamide

• ChemBase编号: 401376
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)N[C@@H](COCc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)CC(=O)Nc1cc(C)ccc1C)COCc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-15-8-9-16(2)19(10-15)23-21(26)11-20(25)22-18(12-24)14-27-13-17-6-4-3-5-7-17/h3-10,18,24H,11-14H2,1-2H3,(H,22,25)(H,23,26)/t18-/m1/s1
• InChIKey: KSMQBAOJGWDYGE-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-N-(2,5-dimethylphenyl)propanediamide
• IUPAC传统名: N'-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-N-(2,5-dimethylphenyl)propanediamide
• 别名: N-[(1R)-2-(benzyloxy)-1-(hydroxymethyl)ethyl]-N'-(2,5-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.9772415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5939236
• LogD (pH = 7.4): 2.5939224
• Log P: 2.5939236
• 摩尔折射率: 105.685 cm^3
• 极化性: 40.058712 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.84
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9