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

• ChemBase编号: 647605
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(onc1CCNC(=O)CCc1c[nH]c2c1cccc2)C1OCCC1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H22N4O3/c24-18(8-7-13-12-21-15-5-2-1-4-14(13)15)20-10-9-17-22-19(26-23-17)16-6-3-11-25-16/h1-2,4-5,12,16,21H,3,6-11H2,(H,20,24)
• InChIKey: FBGSVMSZKRMCES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.214675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3380442
• LogD (pH = 7.4): 2.3380444
• Log P: 2.3380444
• 摩尔折射率: 97.3912 cm^3
• 极化性: 37.97469 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.25
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7