N-(adamantan-1-ylmethyl)-N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 319879
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: O=C(N(CC12CC3CC(C2)CC(C1)C3)C)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c1-28(17-25-14-19-11-20(15-25)13-21(12-19)16-25)24(29)10-9-23-27-26-22(30-23)8-7-18-5-3-2-4-6-18/h2-6,19-21H,7-17H2,1H3
• InChIKey: DCEDYVKECLVVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(1-adamantylmethyl)-N-methyl-3-[5-(2-phenylethyl)-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): 3.3708851
• LogD (pH = 7.4): 3.3708854
• Log P: 3.3708854
• 摩尔折射率: 117.8813 cm^3
• 极化性: 45.20185 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -5.54
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8