N-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 819626
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(on1)CCC(=O)N[C@@H](c1ccccc1)CO)c1c(C)cccc1
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H21N3O3/c1-14-7-5-6-10-16(14)20-22-19(26-23-20)12-11-18(25)21-17(13-24)15-8-3-2-4-9-15/h2-10,17,24H,11-13H2,1H3,(H,21,25)/t17-/m1/s1
• InChIKey: YPEDBPFXHIXQNQ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.2024555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1903028
• LogD (pH = 7.4): 3.1903021
• Log P: 3.1903028
• 摩尔折射率: 109.7544 cm^3
• 极化性: 38.103745 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7