N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 367205
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: n1c(n[nH]c1CNC(=O)C1Oc2c(C1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N4O2/c23-18(15-10-13-8-4-5-9-14(13)24-15)19-11-16-20-17(22-21-16)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,23)(H,20,21,22)
• InChIKey: GBTHVBWSXPNISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.051139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8623111
• LogD (pH = 7.4): 2.7786946
• Log P: 2.8635042
• 摩尔折射率: 100.5918 cm^3
• 极化性: 34.638245 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.09
• LOG S: -3.32
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4