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

• ChemBase编号: 749398
• 分子式: C20H18ClFN4O
• 平均质量: 384.8345232
• 单一同位素质量: 384.11531712
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C20H18ClFN4O/c1-12-18(25-20(27-12)14-5-3-4-6-15(14)21)10-26(2)11-19-23-16-8-7-13(22)9-17(16)24-19/h3-9H,10-11H2,1-2H3,(H,23,24)
• InChIKey: ITZPUSXCCKVZMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.410041
• LogD (pH = 7.4): 3.977522
• Log P: 3.992982
• 摩尔折射率: 112.9105 cm^3
• 极化性: 40.83603 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.82
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5