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

• ChemBase编号: 773552
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(ncc(s1)CN(C(c1nocc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(N(Cc1cnc(s1)c1ccccc1C)C)c1ccon1
• InChI: InChI=1S/C17H19N3OS/c1-12-6-4-5-7-15(12)17-18-10-14(22-17)11-20(3)13(2)16-8-9-21-19-16/h4-10,13H,11H2,1-3H3
• InChIKey: GSMOHDKTACANBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl)methyl{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8780272
• LogD (pH = 7.4): 3.9232328
• Log P: 3.9833212
• 摩尔折射率: 99.7623 cm^3
• 极化性: 34.60576 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: 2.67
• LOG S: -2.76
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5