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

• ChemBase编号: 849399
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NC(C12CC3CC(C1)CC(C2)C3)CC
• Canonical SMILES: CCC(C12CC3CC(C2)CC(C1)C3)NC(=O)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C22H30N4O3/c1-3-18(22-10-14-7-15(11-22)9-16(8-14)12-22)23-19(27)4-5-20-24-25-21(28-20)17-6-13(2)29-26-17/h6,14-16,18H,3-5,7-12H2,1-2H3,(H,23,27)
• InChIKey: IEAABJYVWXHFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(adamantan-1-yl)propyl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[1-(adamantan-1-yl)propyl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[1-(1-adamantyl)propyl]-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.088397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6590605
• LogD (pH = 7.4): 2.6590607
• Log P: 2.6590607
• 摩尔折射率: 119.4851 cm^3
• 极化性: 42.003693 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.34
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6