N-(cyclopropylmethyl)-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-propylpropanamide

• ChemBase编号: 388240
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C)CC1CC1
• InChI: InChI=1S/C20H27N3O2/c1-3-11-23(14-16-7-8-16)20(24)10-9-18-21-22-19(25-18)13-17-6-4-5-15(2)12-17/h4-6,12,16H,3,7-11,13-14H2,1-2H3
• InChIKey: JJUBCEBOWUOUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-propylpropanamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-propylpropanamide
• 别名: N-(cyclopropylmethyl)-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-propylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6737556
• LogD (pH = 7.4): 2.6737561
• Log P: 2.6737561
• 摩尔折射率: 99.3516 cm^3
• 极化性: 37.448185 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -4.33
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7