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

• ChemBase编号: 591061
• 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(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H30N4O3/c1-27(14-13-18-6-4-5-15-29-18)23(28)12-11-22-26-25-21(30-22)10-9-17-16-24-20-8-3-2-7-19(17)20/h2-3,7-8,16,18,24H,4-6,9-15H2,1H3
• InChIKey: XZNMHCHBUPELGJ-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-2-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-2-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-2-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): 1.9668751
• LogD (pH = 7.4): 1.9668752
• Log P: 1.9668752
• 摩尔折射率: 116.5044 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: 1.09
• LOG S: -5.64
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 9