3-(3,4-dimethoxyphenyl)-N-(1-methoxypropan-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 355636
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: n1(nnnc1)c1cc(C(=O)NC(COC)C)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COCC(NC(=O)c1cc(cc(c1)n1cnnn1)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H23N5O4/c1-13(11-27-2)22-20(26)16-7-15(8-17(9-16)25-12-21-23-24-25)14-5-6-18(28-3)19(10-14)29-4/h5-10,12-13H,11H2,1-4H3,(H,22,26)
• InChIKey: WUPXUFCSDXUCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-(1-methoxypropan-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-(1-methoxypropan-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 3',4'-dimethoxy-N-(2-methoxy-1-methylethyl)-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.29
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 1
• Log P: 2.31

JChem

• 摩尔折射率: 110.4929 cm^3
• 极化性: 42.53062 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
• Acid pKa: 15.247575
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7864686
• LogD (pH = 7.4): 1.7864689
• Log P: 1.7864689