3-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)benzamide

• ChemBase编号: 596408
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(NC1c2nccnc2CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCCc2c1nccn2
• InChI: InChI=1S/C20H25N3O2/c1-20(2,25)10-9-14-5-3-6-15(13-14)19(24)23-17-8-4-7-16-18(17)22-12-11-21-16/h3,5-6,11-13,17,25H,4,7-10H2,1-2H3,(H,23,24)
• InChIKey: JKCLIMSCAJFWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydro-5-quinoxalinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.796563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.096082
• LogD (pH = 7.4): 2.096092
• Log P: 2.0960922
• 摩尔折射率: 96.8717 cm^3
• 极化性: 37.267357 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.96
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5