methyl 4-[5-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 708050
• 分子式: C20H18ClN5O3
• 平均质量: 411.84162
• 单一同位素质量: 411.10981714
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)ccc(c2)Cl)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C20H18ClN5O3/c1-26(10-17-22-15-8-7-14(21)9-16(15)23-17)11-18-24-19(25-29-18)12-3-5-13(6-4-12)20(27)28-2/h3-9H,10-11H2,1-2H3,(H,22,23)
• InChIKey: QNTZMBYGNLRIFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.724138
• LogD (pH = 7.4): 4.078694
• Log P: 4.085711
• 摩尔折射率: 119.6351 cm^3
• 极化性: 42.968315 Å^3
• 极化表面积: 97.14 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: 7
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.46
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6