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

• ChemBase编号: 821693
• 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)(C)C
• Canonical SMILES: O=C(NC(C12CC3CC(C2)CC(C1)C3)(C)C)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C22H30N4O3/c1-13-6-17(26-29-13)20-25-24-19(28-20)5-4-18(27)23-21(2,3)22-10-14-7-15(11-22)9-16(8-14)12-22/h6,14-16H,4-5,7-12H2,1-3H3,(H,23,27)
• InChIKey: DTHXEXZRRPNJEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.998713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4171147
• LogD (pH = 7.4): 2.417115
• Log P: 2.417115
• 摩尔折射率: 119.5993 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.53
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6