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

• ChemBase编号: 569600
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C25H26N4O3/c1-29(17-19-15-16-26-22-6-4-3-5-21(19)22)25(30)14-13-24-28-27-23(32-24)12-9-18-7-10-20(31-2)11-8-18/h3-8,10-11,15-16H,9,12-14,17H2,1-2H3
• InChIKey: HVMUFQLVZXSVPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6378493
• LogD (pH = 7.4): 2.6690383
• Log P: 2.6694522
• 摩尔折射率: 122.6939 cm^3
• 极化性: 47.693382 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: -4.74
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8