2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 320488
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1oc(cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCc1ccc(o1)C
• InChI: InChI=1S/C18H18N4O5/c1-11-3-5-14(27-11)8-19-17(23)9-21-18(24)22(12(2)20-21)13-4-6-15-16(7-13)26-10-25-15/h3-7H,8-10H2,1-2H3,(H,19,23)
• InChIKey: FHFZXESFSHDAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.536746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0476835
• LogD (pH = 7.4): 1.0476806
• Log P: 1.0476835
• 摩尔折射率: 93.4602 cm^3
• 极化性: 35.72053 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.32
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5