3-(3,4-dimethoxyphenyl)-N,N-bis(prop-2-en-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 608443
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC=C)CC=C)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: C=CCN(C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(c(c1)OC)OC)CC=C
• InChI: InChI=1S/C22H23N5O3/c1-5-9-26(10-6-2)22(28)18-11-17(12-19(13-18)27-15-23-24-25-27)16-7-8-20(29-3)21(14-16)30-4/h5-8,11-15H,1-2,9-10H2,3-4H3
• InChIKey: YBZCVFRIFGCOKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N,N-bis(prop-2-en-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N,N-bis(prop-2-en-1-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N,N-diallyl-3',4'-dimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.103045
• LogD (pH = 7.4): 3.103045
• Log P: 3.103045
• 摩尔折射率: 118.2527 cm^3
• 极化性: 45.03801 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.89
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7