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

• ChemBase编号: 454756
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1(nnnc1)c1cc(C(=O)N(CCCC)C)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: CCCCN(C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H25N5O3/c1-5-6-9-25(2)21(27)17-10-16(11-18(12-17)26-14-22-23-24-26)15-7-8-19(28-3)20(13-15)29-4/h7-8,10-14H,5-6,9H2,1-4H3
• InChIKey: BFNPQNRBPDALNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(3,4-dimethoxyphenyl)-N-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-butyl-3-(3,4-dimethoxyphenyl)-N-methyl-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-butyl-3',4'-dimethoxy-N-methyl-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): 2.9644442
• LogD (pH = 7.4): 2.9644444
• Log P: 2.9644444
• 摩尔折射率: 113.8009 cm^3
• 极化性: 43.675774 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.06
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4