N-cyclopentyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 572784
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c25-18(22-15-5-1-2-6-15)10-12-20-24-23-19(26-20)11-9-14-13-21-17-8-4-3-7-16(14)17/h3-4,7-8,13,15,21H,1-2,5-6,9-12H2,(H,22,25)
• InChIKey: NGMBCZYWQGFKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-cyclopentyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-cyclopentyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.106182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1747835
• LogD (pH = 7.4): 2.1747835
• Log P: 2.1747835
• 摩尔折射率: 100.2998 cm^3
• 极化性: 38.96597 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -5.44
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7