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

• ChemBase编号: 786930
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)N(C(C1CC1)C1CC1)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C22H29N3O3/c1-25(22(16-7-8-16)17-9-10-17)21(26)13-12-20-24-23-19(28-20)11-6-15-4-3-5-18(14-15)27-2/h3-5,14,16-17,22H,6-13H2,1-2H3
• InChIKey: IECPBHZDCANUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4082456
• LogD (pH = 7.4): 2.408246
• Log P: 2.408246
• 摩尔折射率: 107.7142 cm^3
• 极化性: 41.09379 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -4.59
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9