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

• ChemBase编号: 534079
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: c1(c(onc1C)C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1c(C)onc1C)CCc1scnc1C
• InChI: InChI=1S/C13H19N3OS/c1-9-12(11(3)17-15-9)7-16(4)6-5-13-10(2)14-8-18-13/h8H,5-7H2,1-4H3
• InChIKey: JVUJLLCIFMCYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1284864
• LogD (pH = 7.4): 0.6450824
• Log P: 1.5458561
• 摩尔折射率: 74.8459 cm^3
• 极化性: 27.788332 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: 1.55
• LOG S: -1.45
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5