3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N,N-bis(prop-2-en-1-yl)propanamide

• ChemBase编号: 699909
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: c1(nnc(o1)CCC(=O)N(CC=C)CC=C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: C=CCN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)CC=C
• InChI: InChI=1S/C21H24ClN3O2/c1-3-14-25(15-4-2)19(26)11-10-18-23-24-20(27-18)21(12-5-13-21)16-6-8-17(22)9-7-16/h3-4,6-9H,1-2,5,10-15H2
• InChIKey: PAABEJDNOGSLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N,N-bis(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N,N-bis(prop-2-en-1-yl)propanamide
• 别名: N,N-diallyl-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6468146
• LogD (pH = 7.4): 3.6468148
• Log P: 3.6468148
• 摩尔折射率: 118.5947 cm^3
• 极化性: 40.752808 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: 2.69
• LOG S: -5.54
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 9