[(5-chlorofuran-2-yl)methyl]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase编号: 506582
• 分子式: C12H17ClN4O2
• 平均质量: 284.74198
• 单一同位素质量: 284.10400348
• SMILES: c1(n(cnn1)CCOC)CN(Cc1oc(cc1)Cl)C
• Canonical SMILES: CN(Cc1ccc(o1)Cl)Cc1nncn1CCOC
• InChI: InChI=1S/C12H17ClN4O2/c1-16(7-10-3-4-11(13)19-10)8-12-15-14-9-17(12)5-6-18-2/h3-4,9H,5-8H2,1-2H3
• InChIKey: PGLWKLVKWRQRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorofuran-2-yl)methyl]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: [(5-chlorofuran-2-yl)methyl]({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: 1-(5-chloro-2-furyl)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18688412
• LogD (pH = 7.4): 0.1818896
• Log P: 0.189363
• 摩尔折射率: 74.8483 cm^3
• 极化性: 27.931107 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.45
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7