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

• ChemBase编号: 518269
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n1(c(nnn1)CNC(=O)c1cc2cc(oc2cc1)C)c1ccccc1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H15N5O2/c1-12-9-14-10-13(7-8-16(14)25-12)18(24)19-11-17-20-21-22-23(17)15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,19,24)
• InChIKey: QNYVBKNFIPZDNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.524366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2413106
• LogD (pH = 7.4): 2.2413108
• Log P: 2.2413108
• 摩尔折射率: 94.8984 cm^3
• 极化性: 36.062923 Å^3
• 极化表面积: 85.84 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: 3.1
• LOG S: -4.28
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4