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

• ChemBase编号: 670718
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: n1c(occ1CN(Cc1onc(c1)C)C)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C13H19N3O2/c1-9(2)13-14-11(8-17-13)6-16(4)7-12-5-10(3)15-18-12/h5,8-9H,6-7H2,1-4H3
• InChIKey: RGVIZMCAAJDCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95627326
• LogD (pH = 7.4): 1.4337435
• Log P: 1.4449825
• 摩尔折射率: 68.9536 cm^3
• 极化性: 26.156466 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.86
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5