N-(2-hydroxy-2-phenylethyl)-N-methyl-3-(quinolin-8-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 621536
• 分子式: C26H22N6O2
• 平均质量: 450.49188
• 单一同位素质量: 450.18042397
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC(c2ccccc2)O)C)cc(c2c3ncccc3ccc2)c1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1cc(cc(c1)c1cccc2c1nccc2)n1cnnn1)C
• InChI: InChI=1S/C26H22N6O2/c1-31(16-24(33)18-7-3-2-4-8-18)26(34)21-13-20(14-22(15-21)32-17-28-29-30-32)23-11-5-9-19-10-6-12-27-25(19)23/h2-15,17,24,33H,16H2,1H3
• InChIKey: DLXGOVBLYOEGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-methyl-3-(quinolin-8-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-methyl-3-(quinolin-8-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-methyl-3-(8-quinolinyl)-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.09256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1965933
• LogD (pH = 7.4): 3.207539
• Log P: 3.2076807
• 摩尔折射率: 131.4973 cm^3
• 极化性: 51.830418 Å^3
• 极化表面积: 97.03 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: 7
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.94
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6