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

• ChemBase编号: 579944
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H28N4O3/c1-26(15-17-6-4-5-13-28-17)22(27)12-11-21-25-24-20(29-21)10-9-16-14-23-19-8-3-2-7-18(16)19/h2-3,7-8,14,17,23H,4-6,9-13,15H2,1H3
• InChIKey: YHUMTOATYBCKIC-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-(oxan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(oxan-2-ylmethyl)propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)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): 1.9069153
• LogD (pH = 7.4): 1.9069154
• Log P: 1.9069154
• 摩尔折射率: 111.639 cm^3
• 极化性: 43.342945 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -5.28
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8