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

• ChemBase编号: 865820
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N(CCOc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C23H27N3O4/c1-26(16-17-29-20-6-4-3-5-7-20)23(27)15-14-22-25-24-21(30-22)13-10-18-8-11-19(28-2)12-9-18/h3-9,11-12H,10,13-17H2,1-2H3
• InChIKey: OBVGRKLSVNWRHM-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-(2-phenoxyethyl)propanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(2-phenoxyethyl)propanamide
• 别名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(2-phenoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.431374
• LogD (pH = 7.4): 2.431374
• Log P: 2.431374
• 摩尔折射率: 114.7122 cm^3
• 极化性: 43.61334 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -4.48
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 10