N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 667809
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(cnnc1)c1ccc(C(=O)N(Cc2oc(cc2)C)C)cc1
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C16H16N4O2/c1-12-3-8-15(22-12)9-19(2)16(21)13-4-6-14(7-5-13)20-10-17-18-11-20/h3-8,10-11H,9H2,1-2H3
• InChIKey: GSYCZVBJCRWGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0580963
• LogD (pH = 7.4): 1.0582304
• Log P: 1.0582322
• 摩尔折射率: 95.2476 cm^3
• 极化性: 31.274286 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.16
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4