N-[(2-chlorophenyl)methyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-(2-methylpropyl)benzamide

• ChemBase编号: 334208
• 分子式: C21H24ClN5O
• 平均质量: 397.90116
• 单一同位素质量: 397.16693809
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(Cc2c(Cl)cccc2)CC(C)C)cc1
• Canonical SMILES: CC(CN(C(=O)c1ccc(cc1)Cn1nnnc1C)Cc1ccccc1Cl)C
• InChI: InChI=1S/C21H24ClN5O/c1-15(2)12-26(14-19-6-4-5-7-20(19)22)21(28)18-10-8-17(9-11-18)13-27-16(3)23-24-25-27/h4-11,15H,12-14H2,1-3H3
• InChIKey: QVQBINFOFLBOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
• 别名: N-(2-chlorobenzyl)-N-isobutyl-4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.071062
• LogD (pH = 7.4): 4.071063
• Log P: 4.071063
• 摩尔折射率: 124.6213 cm^3
• 极化性: 42.012154 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.59
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7