N-methyl-5-(5-methylfuran-2-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 491148
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(nc(c2oc(cc2)C)cnn1)N(C(c1nocc1)C)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N(C(c1nocc1)C)C
• InChI: InChI=1S/C14H15N5O2/c1-9-4-5-13(21-9)12-8-15-17-14(16-12)19(3)10(2)11-6-7-20-18-11/h4-8,10H,1-3H3
• InChIKey: AYHBZJOICHURRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(5-methylfuran-2-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-methyl-5-(5-methylfuran-2-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-5-(5-methyl-2-furyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8889285
• LogD (pH = 7.4): 1.8889337
• Log P: 1.8889337
• 摩尔折射率: 79.2913 cm^3
• 极化性: 29.505459 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.14
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4