{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine

• ChemBase编号: 383060
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(nc(on1)CN(C(C)C)CCOC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-17(2)25(14-15-26-3)16-20-23-22(24-27-20)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,21H,14-16H2,1-3H3
• InChIKey: YLMVNKWSQWIGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1405034
• LogD (pH = 7.4): 4.4282913
• Log P: 4.545142
• 摩尔折射率: 108.7705 cm^3
• 极化性: 41.48789 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.63
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7