(2R)-2-amino-3-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 499432
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1CN(C(=O)[C@@H](Cc1ccccc1)N)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)[C@@H](Cc1ccccc1)N)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-2-13-25(21(26)18(22)14-16-9-5-3-6-10-16)15-19-23-20(24-27-19)17-11-7-4-8-12-17/h2-12,18H,1,13-15,22H2/t18-/m1/s1
• InChIKey: JMUHACIQPDPYRN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: (2R)-2-amino-3-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: (2R)-N-allyl-2-amino-3-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1308914
• LogD (pH = 7.4): 2.8591456
• Log P: 3.5566266
• 摩尔折射率: 115.8614 cm^3
• 极化性: 40.6966 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.96
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8