{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 678259
• 分子式: C22H20ClN3O
• 平均质量: 377.8667
• 单一同位素质量: 377.12948996
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(nccc2)ccc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C22H20ClN3O/c1-15-21(25-22(27-15)18-8-3-4-10-19(18)23)14-26(2)13-16-7-5-11-20-17(16)9-6-12-24-20/h3-12H,13-14H2,1-2H3
• InChIKey: PIMATXOOJKIHGB-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}(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4172251
• LogD (pH = 7.4): 4.137608
• Log P: 4.64851
• 摩尔折射率: 118.3779 cm^3
• 极化性: 43.520245 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 4.11
• LOG S: -4.3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5