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

• ChemBase编号: 522912
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-26-14-13-22-19(25)11-12-20-23-24-21(27-20)15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,22,25)
• InChIKey: AHOQZPNXXHBRGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.80488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8770008
• LogD (pH = 7.4): 1.8770008
• Log P: 1.8770009
• 摩尔折射率: 104.3788 cm^3
• 极化性: 40.678932 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.11
• LOG S: -4.79
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8