N-[3-({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-4-methylphenyl]cyclopentanecarboxamide

• ChemBase编号: 559454
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(noc1CC)CCNC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1C
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1cc(ccc1C)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H27N5O3/c1-3-18-24-17(25-28-18)10-11-21-20(27)23-16-12-15(9-8-13(16)2)22-19(26)14-6-4-5-7-14/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,22,26)(H2,21,23,27)
• InChIKey: NEFSXYZIQOPSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-4-methylphenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-4-methylphenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}carbonyl)amino]-4-methylphenyl}cyclopentanecarboxamide

理论计算性质

JChem

• 摩尔折射率: 109.5062 cm^3
• 极化性: 39.816067 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
• Acid pKa: 13.364857
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.718416
• LogD (pH = 7.4): 3.7184155
• Log P: 3.718416

Provided by Chembridge

• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.46