3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[(1-phenylcyclohexyl)methyl]propanamide

• ChemBase编号: 328824
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(oc(n1)CCC(=O)NCC1(c2ccccc2)CCCCC1)c1ccccc1
• Canonical SMILES: O=C(NCC1(CCCCC1)c1ccccc1)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c28-21(14-15-22-26-27-23(29-22)19-10-4-1-5-11-19)25-18-24(16-8-3-9-17-24)20-12-6-2-7-13-20/h1-2,4-7,10-13H,3,8-9,14-18H2,(H,25,28)
• InChIKey: RAGWTGRHMWWKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[(1-phenylcyclohexyl)methyl]propanamide
• IUPAC传统名: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[(1-phenylcyclohexyl)methyl]propanamide
• 别名: N-[(1-phenylcyclohexyl)methyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.5881605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9702048
• LogD (pH = 7.4): 3.9702048
• Log P: 3.9702048
• 摩尔折射率: 124.3762 cm^3
• 极化性: 44.21108 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.23
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7