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

• ChemBase编号: 419765
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCC1CC1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCC1CC1
• InChI: InChI=1S/C19H22N4O2/c24-17(21-11-13-5-6-13)8-10-19-23-22-18(25-19)9-7-14-12-20-16-4-2-1-3-15(14)16/h1-4,12-13,20H,5-11H2,(H,21,24)
• InChIKey: YSBXLNYZFVJJDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6006589
• LogD (pH = 7.4): 1.6006589
• Log P: 1.6006589
• 摩尔折射率: 95.8286 cm^3
• 极化性: 37.12425 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -4.89
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8