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

• ChemBase编号: 427735
• 分子式: C19H14ClN5O2
• 平均质量: 379.79976
• 单一同位素质量: 379.08360239
• SMILES: n1(c(nnn1)CNC(=O)c1oc(c2c(Cl)cccc2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H14ClN5O2/c20-15-9-5-4-8-14(15)16-10-11-17(27-16)19(26)21-12-18-22-23-24-25(18)13-6-2-1-3-7-13/h1-11H,12H2,(H,21,26)
• InChIKey: HYCGSOFJTOGRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1881275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1141438
• LogD (pH = 7.4): 3.1141438
• Log P: 3.1141438
• 摩尔折射率: 103.117 cm^3
• 极化性: 39.62936 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.24
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5