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

• ChemBase编号: 353866
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(onc1CCNC(=O)Nc1cc(NC(=O)CCC)ccc1)C1CCCC1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H27N5O3/c1-2-6-18(26)22-15-9-5-10-16(13-15)23-20(27)21-12-11-17-24-19(28-25-17)14-7-3-4-8-14/h5,9-10,13-14H,2-4,6-8,11-12H2,1H3,(H,22,26)(H2,21,23,27)
• InChIKey: PGZWGTKRWFYMTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197625
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6388483
• LogD (pH = 7.4): 3.6388476
• Log P: 3.6388483
• 摩尔折射率: 109.066 cm^3
• 极化性: 39.890297 Å^3
• 极化表面积: 109.15 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: 3
• Log P: 2.94
• LOG S: -4.52
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 8