N-(adamantan-1-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 399815
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H31N3O3/c1-29-20-5-3-2-4-19(20)6-8-22-26-27-23(30-22)9-7-21(28)25-24-13-16-10-17(14-24)12-18(11-16)15-24/h2-5,16-18H,6-15H2,1H3,(H,25,28)
• InChIKey: UEQJGTAUMWROTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(adamantan-1-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-1-adamantyl-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.926187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6550546
• LogD (pH = 7.4): 2.6550548
• Log P: 2.6550548
• 摩尔折射率: 114.8801 cm^3
• 极化性: 44.047565 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -6.11
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7