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

• ChemBase编号: 316400
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)Cl)CCc1ccccn1
• InChI: InChI=1S/C19H20ClN3O/c1-14-18(13-23(2)12-10-17-5-3-4-11-21-17)22-19(24-14)15-6-8-16(20)9-7-15/h3-9,11H,10,12-13H2,1-2H3
• InChIKey: WTPKZCKOYJKUMK-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)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.408129
• LogD (pH = 7.4): 3.1192727
• Log P: 3.5916674
• 摩尔折射率: 106.4769 cm^3
• 极化性: 37.722855 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 3.3
• LOG S: -4.27
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6