N,3,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 525859
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C20H19N5O2/c1-12-7-8-16-13(2)18(27-17(16)9-12)20(26)25(3)11-14-5-4-6-15(10-14)19-21-23-24-22-19/h4-10H,11H2,1-3H3,(H,21,22,23,24)
• InChIKey: SZSWMNUOGLLISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• 别名: N,3,6-trimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 4.2918005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.292483
• LogD (pH = 7.4): 1.7837867
• Log P: 3.3822386
• 摩尔折射率: 115.7056 cm^3
• 极化性: 39.680027 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.09
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4