N-(2-methoxyethyl)-N-methyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 343440
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H25N3O3/c1-25(14-15-27-2)22(26)13-12-20-23-24-21(28-20)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3
• InChIKey: HOELEHBRZHVOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1006768
• LogD (pH = 7.4): 2.100677
• Log P: 2.100677
• 摩尔折射率: 109.2755 cm^3
• 极化性: 42.522057 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -4.33
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8