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

• ChemBase编号: 696492
• 分子式: C19H17ClFN5O
• 平均质量: 385.8225832
• 单一同位素质量: 385.11056609
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H17ClFN5O/c1-26(10-18-22-15-6-5-13(20)9-16(15)23-18)11-19-24-17(25-27-19)8-12-3-2-4-14(21)7-12/h2-7,9H,8,10-11H2,1H3,(H,22,23)
• InChIKey: DFJXMNRCKYUZPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9507391
• LogD (pH = 7.4): 4.136991
• Log P: 4.1399903
• 摩尔折射率: 101.7614 cm^3
• 极化性: 39.287266 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: 3.29
• LOG S: -4.35
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6