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

• ChemBase编号: 774954
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: n1c(noc1CC(C)C)CN(Cc1cc(c(c(c1)OC)O)Cl)CC
• Canonical SMILES: CCN(Cc1cc(Cl)c(c(c1)OC)O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H24ClN3O3/c1-5-21(10-15-19-16(24-20-15)6-11(2)3)9-12-7-13(18)17(22)14(8-12)23-4/h7-8,11,22H,5-6,9-10H2,1-4H3
• InChIKey: GPCWGXCBIMOHAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4784355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.61753
• LogD (pH = 7.4): 3.9045668
• Log P: 3.9454215
• 摩尔折射率: 95.5548 cm^3
• 极化性: 36.257515 Å^3
• 极化表面积: 71.62 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: 3.14
• LOG S: -3.45
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 8