{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine

• ChemBase编号: 519206
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(Cc1cc2nccnc2cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)Cl)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H19ClN4O/c1-14-20(25-21(27-14)16-4-6-17(22)7-5-16)13-26(2)12-15-3-8-18-19(11-15)24-10-9-23-18/h3-11H,12-13H2,1-2H3
• InChIKey: PKJYRMCUFWIDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine
• 别名: 1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(6-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0606458
• LogD (pH = 7.4): 3.5817237
• Log P: 3.8166878
• 摩尔折射率: 115.849 cm^3
• 极化性: 42.593834 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.2
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5