(3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-2,4,6-trimethylphenyl)methanol

• ChemBase编号: 372052
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1c(noc1CC(C)C)CN(Cc1c(c(c(cc1C)C)CO)C)CC
• Canonical SMILES: CCN(Cc1c(C)cc(c(c1C)CO)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C20H31N3O2/c1-7-23(11-19-21-20(25-22-19)8-13(2)3)10-17-14(4)9-15(5)18(12-24)16(17)6/h9,13,24H,7-8,10-12H2,1-6H3
• InChIKey: KMCGJKBCVXCDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-2,4,6-trimethylphenyl)methanol
• IUPAC传统名: (3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-2,4,6-trimethylphenyl)methanol
• 别名: [3-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7491157
• LogD (pH = 7.4): 4.563597
• Log P: 4.595357
• 摩尔折射率: 104.2454 cm^3
• 极化性: 38.952614 Å^3
• 极化表面积: 62.39 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: 3.66
• LOG S: -3.84
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8