N-cyclohexyl-3-({[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}amino)propanamide

• ChemBase编号: 836699
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc(no1)CC)c1c(NC(=O)NCCC(=O)NC2CCCCC2)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H27N5O3/c1-2-17-24-19(28-25-17)15-10-6-7-11-16(15)23-20(27)21-13-12-18(26)22-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,22,26)(H2,21,23,27)
• InChIKey: FTENOHYVAVSSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}amino)propanamide
• IUPAC传统名: N-cyclohexyl-3-({[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}amino)propanamide
• 别名: N~1~-cyclohexyl-N~3~-({[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]amino}carbonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 12.122566
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1562917
• LogD (pH = 7.4): 3.156284
• Log P: 3.1562922
• 摩尔折射率: 117.9805 cm^3
• 极化性: 40.572884 Å^3
• 极化表面积: 109.15 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: 3
• Log P: 3.6
• LOG S: -5.08
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 7