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

• ChemBase编号: 673338
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2ccccc2)C)cc(c2c(c(c(cc2)OC)OC)OC)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H25N5O4/c1-29(15-17-8-6-5-7-9-17)25(31)19-12-18(13-20(14-19)30-16-26-27-28-30)21-10-11-22(32-2)24(34-4)23(21)33-3/h5-14,16H,15H2,1-4H3
• InChIKey: PDWGASHEMOHYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• IUPAC传统名: N-benzyl-N-methyl-3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• 别名: N-benzyl-2',3',4'-trimethoxy-N-methyl-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): 3.2073472
• LogD (pH = 7.4): 3.2073472
• Log P: 3.2073472
• 摩尔折射率: 131.0031 cm^3
• 极化性: 50.26641 Å^3
• 极化表面积: 91.6 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: 2.92
• LOG S: -4.87
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 5