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

• ChemBase编号: 469743
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCC1CC1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCC1CC1
• InChI: InChI=1S/C18H23N3O3/c1-23-15-5-3-2-4-14(15)8-10-17-20-21-18(24-17)11-9-16(22)19-12-13-6-7-13/h2-5,13H,6-12H2,1H3,(H,19,22)
• InChIKey: ZBSNXPCOADINCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.867011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3442255
• LogD (pH = 7.4): 1.3442256
• Log P: 1.3442256
• 摩尔折射率: 91.2053 cm^3
• 极化性: 34.46912 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: 0.2
• LOG S: -4.29
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8