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

• ChemBase编号: 561875
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(nnnc1)c1ccc(OCC(=O)N(Cc2c3c(nccc3)ccc2)C)cc1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H18N6O2/c1-25(12-15-4-2-6-19-18(15)5-3-11-21-19)20(27)13-28-17-9-7-16(8-10-17)26-14-22-23-24-26/h2-11,14H,12-13H2,1H3
• InChIKey: JSLOINAPFRWBJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.574167
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8354344
• LogD (pH = 7.4): 1.8532866
• Log P: 1.8535194
• 摩尔折射率: 105.6902 cm^3
• 极化性: 41.110355 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6