N-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 340808
• 分子式: C22H18FN5O
• 平均质量: 387.4096232
• 单一同位素质量: 387.14953844
• SMILES: n1(nnnc1)c1cc(C(=O)NCc2cc(F)ccc2)cc(c1)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1cc(cc(c1)n1cnnn1)c1cccc(c1)C
• InChI: InChI=1S/C22H18FN5O/c1-15-4-2-6-17(8-15)18-10-19(12-21(11-18)28-14-25-26-27-28)22(29)24-13-16-5-3-7-20(23)9-16/h2-12,14H,13H2,1H3,(H,24,29)
• InChIKey: DSOHFCPASORESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(3-fluorobenzyl)-3'-methyl-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.133579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.112808
• LogD (pH = 7.4): 4.112808
• Log P: 4.112808
• 摩尔折射率: 111.9744 cm^3
• 极化性: 42.28023 Å^3
• 极化表面积: 72.7 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: 4.88
• LOG S: -6.72
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5