N'-cyclopentyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)butanediamide

• ChemBase编号: 508081
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(noc1CN(C(=O)CCC(=O)NC1CCCC1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)CCC(=O)NC1CCCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-2-14-25(20(27)13-12-18(26)22-17-10-6-7-11-17)15-19-23-21(24-28-19)16-8-4-3-5-9-16/h2-5,8-9,17H,1,6-7,10-15H2,(H,22,26)
• InChIKey: VDVIXTWNGTZJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)succinamide
• 别名: N-allyl-N'-cyclopentyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.372803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8064399
• LogD (pH = 7.4): 2.8064399
• Log P: 2.8064399
• 摩尔折射率: 117.4142 cm^3
• 极化性: 41.10572 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.01
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 9