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

• ChemBase编号: 542971
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)CC=C
• InChI: InChI=1S/C21H24N4O2/c1-3-13-25(14-4-2)21(26)12-11-20-24-23-19(27-20)10-9-16-15-22-18-8-6-5-7-17(16)18/h3-8,15,22H,1-2,9-14H2
• InChIKey: OKVDGZWUMISLKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5062573
• LogD (pH = 7.4): 2.5062573
• Log P: 2.5062573
• 摩尔折射率: 107.1087 cm^3
• 极化性: 41.059353 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -5.06
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 10