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

• ChemBase编号: 548531
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(nc(on1)CN(Cc1n(ccn1)C)C(C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N5O/c1-18(2)29(16-21-25-14-15-28(21)3)17-22-26-24(27-30-22)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,18,23H,16-17H2,1-3H3
• InChIKey: PVHMNUFRTGYCQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0015464
• LogD (pH = 7.4): 4.6150756
• Log P: 4.6360955
• 摩尔折射率: 119.5181 cm^3
• 极化性: 45.280922 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 3.05
• LOG S: -4.25
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7