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

• ChemBase编号: 599381
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(nc(c(o1)C)CN(C(c1nccs1)C)C)c1c(C)cccc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H21N3OS/c1-12-7-5-6-8-15(12)17-20-16(14(3)22-17)11-21(4)13(2)18-19-9-10-23-18/h5-10,13H,11H2,1-4H3
• InChIKey: ACNXYSWFROXMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-methyl-N-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]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): 3.1475463
• LogD (pH = 7.4): 3.687083
• Log P: 3.7009554
• 摩尔折射率: 103.7223 cm^3
• 极化性: 36.368855 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: 2.82
• LOG S: -3.01
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5