[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 571561
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(CCc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C22H23ClN4O/c1-14-5-4-6-16(11-14)22-26-20(15(2)28-22)13-27(3)10-9-21-24-18-8-7-17(23)12-19(18)25-21/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,25)
• InChIKey: BZISDFHRIBMQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-methyl-N-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 12.334933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.297759
• LogD (pH = 7.4): 4.1570554
• Log P: 4.600714
• 摩尔折射率: 122.4347 cm^3
• 极化性: 44.713554 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.95
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6