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

• ChemBase编号: 568489
• 分子式: C17H18ClN3OS
• 平均质量: 347.86232
• 单一同位素质量: 347.08591089
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN3OS/c1-11(17-19-8-9-23-17)21(3)10-15-12(2)22-16(20-15)13-4-6-14(18)7-5-13/h4-9,11H,10H2,1-3H3
• InChIKey: YONDIIWFMPBNKY-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)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2385905
• LogD (pH = 7.4): 3.7777245
• Log P: 3.7915788
• 摩尔折射率: 103.4859 cm^3
• 极化性: 36.478554 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: 3.35
• LOG S: -3.38
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5