{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 400071
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(c(c2)C)C)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H20ClN5O/c1-12-7-16-17(8-13(12)2)23-18(22-16)10-26(3)11-19-24-20(25-27-19)14-5-4-6-15(21)9-14/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: PEOLTGVDWYMLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.471607
• LogD (pH = 7.4): 5.015916
• Log P: 5.0298557
• 摩尔折射率: 117.6922 cm^3
• 极化性: 42.06271 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 11.960373
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 4.28
• LOG S: -4.81
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5