3-(3,4-dimethoxyphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 716260
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2ccncc2)CC)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: CCN(C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(c(c1)OC)OC)Cc1ccncc1
• InChI: InChI=1S/C24H24N6O3/c1-4-29(15-17-7-9-25-10-8-17)24(31)20-11-19(12-21(13-20)30-16-26-27-28-30)18-5-6-22(32-2)23(14-18)33-3/h5-14,16H,4,15H2,1-3H3
• InChIKey: LXDXIGRDVLXHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-ethyl-3',4'-dimethoxy-N-(4-pyridinylmethyl)-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3945532
• LogD (pH = 7.4): 2.5025344
• Log P: 2.504154
• 摩尔折射率: 127.1316 cm^3
• 极化性: 48.685265 Å^3
• 极化表面积: 95.26 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: 0
• Log P: 2.54
• LOG S: -3.9
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5