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

• ChemBase编号: 521960
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C25H26N4O3/c1-29(17-19-8-5-10-21-20(19)9-6-16-26-21)25(30)15-14-24-28-27-23(32-24)13-12-18-7-3-4-11-22(18)31-2/h3-11,16H,12-15,17H2,1-2H3
• InChIKey: XARKVGKDKOUHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.651367
• LogD (pH = 7.4): 2.6692193
• Log P: 2.6694522
• 摩尔折射率: 122.6939 cm^3
• 极化性: 47.6949 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 1.16
• LOG S: -4.92
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8