N-[(3-chlorophenyl)methyl]-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 512225
• 分子式: C16H23ClN6O
• 平均质量: 350.84642
• 单一同位素质量: 350.16218707
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H23ClN6O/c1-12(2)21(3)10-15-18-19-20-23(15)11-16(24)22(4)9-13-6-5-7-14(17)8-13/h5-8,12H,9-11H2,1-4H3
• InChIKey: PESXSTASGYSYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methylacetamide
• 别名: N-(3-chlorobenzyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53257674
• LogD (pH = 7.4): 1.534214
• Log P: 1.5875685
• 摩尔折射率: 107.6893 cm^3
• 极化性: 36.18475 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -1.56
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6