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

• ChemBase编号: 475568
• 分子式: C24H22FN5O4
• 平均质量: 463.4609832
• 单一同位素质量: 463.16558243
• SMILES: n1(nnnc1)c1cc(c2c(c(c(cc2)OC)OC)OC)cc(C(=O)NCc2c(F)cccc2)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C24H22FN5O4/c1-32-21-9-8-19(22(33-2)23(21)34-3)16-10-17(12-18(11-16)30-14-27-28-29-30)24(31)26-13-15-6-4-5-7-20(15)25/h4-12,14H,13H2,1-3H3,(H,26,31)
• InChIKey: VIDCKKZCYUWFRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.006656
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.126373
• LogD (pH = 7.4): 3.126373
• Log P: 3.126373
• 摩尔折射率: 126.3228 cm^3
• 极化性: 48.09227 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.21
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 5