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

• ChemBase编号: 410923
• 分子式: C19H17Cl2N5O
• 平均质量: 402.27718
• 单一同位素质量: 401.08101555
• SMILES: n1c(noc1CN(CCc1nc2c([nH]1)ccc(c2)Cl)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)CCc1[nH]c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C19H17Cl2N5O/c1-26(8-7-17-22-15-6-5-14(21)10-16(15)23-17)11-18-24-19(25-27-18)12-3-2-4-13(20)9-12/h2-6,9-10H,7-8,11H2,1H3,(H,22,23)
• InChIKey: VDQKDBYSYFBWHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.334918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.743428
• LogD (pH = 7.4): 4.5332747
• Log P: 4.78521
• 摩尔折射率: 117.114 cm^3
• 极化性: 42.169216 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.19
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6