N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 606122
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN(C(=O)C(n1nccc1)CC)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)C(n1cccn1)CC)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-3-12-23(19(25)16(4-2)24-13-8-11-20-24)14-17-21-18(22-26-17)15-9-6-5-7-10-15/h3,5-11,13,16H,1,4,12,14H2,2H3
• InChIKey: SKQMVLGEESRNOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3358183
• LogD (pH = 7.4): 3.3359213
• Log P: 3.3359227
• 摩尔折射率: 120.809 cm^3
• 极化性: 37.815464 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.56
• LOG S: -3.95
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8