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

• ChemBase编号: 572157
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2ccccc2)C)cc(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H21N5O/c1-17-8-10-19(11-9-17)20-12-21(14-22(13-20)28-16-24-25-26-28)23(29)27(2)15-18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3
• InChIKey: HHTJXDHTPHQUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-(4-methylphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-benzyl-N-methyl-3-(4-methylphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-benzyl-N,4'-dimethyl-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1937823
• LogD (pH = 7.4): 4.1937823
• Log P: 4.1937823
• 摩尔折射率: 116.6547 cm^3
• 极化性: 44.514496 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.5
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5