N-methyl-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 713077
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)Cn1nnc(n1)c1ccccc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H18N6O/c1-25(13-16-9-5-11-18-17(16)10-6-12-21-18)19(27)14-26-23-20(22-24-26)15-7-3-2-4-8-15/h2-12H,13-14H2,1H3
• InChIKey: QGPRFSOJRMWZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)-N-(quinolin-5-ylmethyl)acetamide
• 别名: N-methyl-2-(5-phenyl-2H-tetrazol-2-yl)-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2536912
• LogD (pH = 7.4): 3.2714684
• Log P: 3.2717004
• 摩尔折射率: 124.8703 cm^3
• 极化性: 40.451576 Å^3
• 极化表面积: 76.8 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: 2.32
• LOG S: -3.79
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5