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

• ChemBase编号: 583999
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C(N(CCC1CCOCC1)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H30N4O3/c1-27(13-10-17-11-14-29-15-12-17)23(28)9-8-22-26-25-21(30-22)7-6-18-16-24-20-5-3-2-4-19(18)20/h2-5,16-17,24H,6-15H2,1H3
• InChIKey: FQTSBLLNEXYRFZ-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-methyl-N-[2-(oxan-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8321594
• LogD (pH = 7.4): 1.8321595
• Log P: 1.8321595
• 摩尔折射率: 116.7548 cm^3
• 极化性: 45.183796 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -5.3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 9