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

• ChemBase编号: 756441
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CN(C(=O)c1ccc(cc1O)n1cnnn1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C19H16N6O2/c1-24(11-13-4-2-6-17-15(13)5-3-9-20-17)19(27)16-8-7-14(10-18(16)26)25-12-21-22-23-25/h2-10,12,26H,11H2,1H3
• InChIKey: JITQZULKIMIZIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9995275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5177786
• LogD (pH = 7.4): 2.4403682
• Log P: 2.537225
• 摩尔折射率: 102.3795 cm^3
• 极化性: 38.98235 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.06
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4