N-[2-(adamantan-1-yl)propan-2-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 351735
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c2nnc(o2)CCC(=O)NC(C23CC4CC(C2)CC(C3)C4)(C)C)c(oc(c1)C)C
• Canonical SMILES: O=C(NC(C12CC3CC(C2)CC(C1)C3)(C)C)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C24H33N3O3/c1-14-7-19(15(2)29-14)22-27-26-21(30-22)6-5-20(28)25-23(3,4)24-11-16-8-17(12-24)10-18(9-16)13-24/h7,16-18H,5-6,8-13H2,1-4H3,(H,25,28)
• InChIKey: CUPCNDOSGMIGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)propan-2-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(adamantan-1-yl)propan-2-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[1-(1-adamantyl)-1-methylethyl]-3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.129954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.006526
• LogD (pH = 7.4): 3.0065262
• Log P: 3.0065262
• 摩尔折射率: 126.1924 cm^3
• 极化性: 44.616955 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.45
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6