4-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)benzamide

• ChemBase编号: 523429
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(NC1c2nccnc2CCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1CCCc2c1nccn2
• InChI: InChI=1S/C20H25N3O2/c1-20(2,25)11-10-14-6-8-15(9-7-14)19(24)23-17-5-3-4-16-18(17)22-13-12-21-16/h6-9,12-13,17,25H,3-5,10-11H2,1-2H3,(H,23,24)
• InChIKey: UKIDFFPXALBBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydro-5-quinoxalinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.899073
• 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: 37.26732 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