3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

• ChemBase编号: 409536
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)N(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)N(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C24H36N4O3/c1-23(2)15-18(16-24(3,4)27-23)28(5)22(29)13-12-21-26-25-20(31-21)11-10-17-8-7-9-19(14-17)30-6/h7-9,14,18,27H,10-13,15-16H2,1-6H3
• InChIKey: MCLVPKOWLFFDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
• 别名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4069132
• LogD (pH = 7.4): -0.970023
• Log P: 1.825386
• 摩尔折射率: 122.4304 cm^3
• 极化性: 47.02427 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.57
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7