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

• ChemBase编号: 375600
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCc2nnc(o2)CCc2ccccc2OC)ccc1OC
• InChI: InChI=1S/C24H29N3O5/c1-29-19-7-5-4-6-18(19)9-12-23-26-27-24(32-23)13-11-22(28)25-15-14-17-8-10-20(30-2)21(16-17)31-3/h4-8,10,16H,9,11-15H2,1-3H3,(H,25,28)
• InChIKey: CVDMMIQOCHPRNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.26144
• LogD (pH = 7.4): 2.2614403
• Log P: 2.2614403
• 摩尔折射率: 121.5573 cm^3
• 极化性: 46.145462 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -5.27
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 9