3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3,3,5,5-tetramethylcyclohexyl)propanamide

• ChemBase编号: 567644
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: n1c(oc(n1)CCC(=O)NC1CC(CC(C1)(C)C)(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NC1CC(C)(C)CC(C1)(C)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N3O4/c1-21(2)10-15(11-22(3,4)12-21)23-18(26)7-8-19-24-25-20(29-19)14-5-6-16-17(9-14)28-13-27-16/h5-6,9,15H,7-8,10-13H2,1-4H3,(H,23,26)
• InChIKey: KGWGGKALXAKFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3,3,5,5-tetramethylcyclohexyl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3,3,5,5-tetramethylcyclohexyl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3,3,5,5-tetramethylcyclohexyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.19665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.940753
• LogD (pH = 7.4): 2.9407532
• Log P: 2.9407532
• 摩尔折射率: 118.9666 cm^3
• 极化性: 42.611927 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5