3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 342788
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)11-18-21-17(22-26-18)13-23(5)19(24)16-8-6-7-15(12-16)9-10-20(3,4)25/h6-8,12,14,25H,9-11,13H2,1-5H3
• InChIKey: YGJUZLCOVAPZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3229918
• LogD (pH = 7.4): 3.3229918
• Log P: 3.3229918
• 摩尔折射率: 103.1153 cm^3
• 极化性: 38.592194 Å^3
• 极化表面积: 79.46 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: 1.9
• LOG S: -3.44
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8