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

• ChemBase编号: 685156
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(nc(on1)CN(Cc1oc(cc1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-17-13-14-20(27-17)15-26(2)16-21-24-23(25-28-21)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,22H,15-16H2,1-2H3
• InChIKey: FXUYCMFUZKUCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2067323
• LogD (pH = 7.4): 4.8241124
• Log P: 4.8418913
• 摩尔折射率: 110.7128 cm^3
• 极化性: 41.64786 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.55
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7