N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 765727
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(c2OCCc2ccc1)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H16N4O2/c23-18(16-3-1-2-14-8-9-24-17(14)16)20-10-13-4-6-15(7-5-13)22-12-19-11-21-22/h1-7,11-12H,8-10H2,(H,20,23)
• InChIKey: KXWDDHVMVITDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.190606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0534534
• LogD (pH = 7.4): 2.05355
• Log P: 2.0535514
• 摩尔折射率: 91.9543 cm^3
• 极化性: 34.33779 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.88
• LOG S: -3.14
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4