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

• ChemBase编号: 531426
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C23H31N5O3/c1-23(2,28-11-13-30-14-12-28)16-25-20(29)8-10-22-27-26-21(31-22)9-7-17-15-24-19-6-4-3-5-18(17)19/h3-6,15,24H,7-14,16H2,1-2H3,(H,25,29)
• InChIKey: QGLXLMJHRQILHP-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-methyl-2-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-methyl-2-(morpholin-4-yl)propyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-methyl-2-(4-morpholinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.294872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0071613747
• LogD (pH = 7.4): 1.2218361
• Log P: 1.3173774
• 摩尔折射率: 120.0372 cm^3
• 极化性: 46.711334 Å^3
• 极化表面积: 96.28 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: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -3.8
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 9