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

• ChemBase编号: 366574
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O2S/c1-25-11-10-19-16(23)7-9-18-22-21-17(24-18)8-6-13-12-20-15-5-3-2-4-14(13)15/h2-5,12,20H,6-11H2,1H3,(H,19,23)
• InChIKey: HXJREULCSIOYDL-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-[2-(methylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(methylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.133251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6124507
• LogD (pH = 7.4): 1.6124508
• Log P: 1.6124508
• 摩尔折射率: 101.0125 cm^3
• 极化性: 39.07239 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -5.13
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8