4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide

• ChemBase编号: 392063
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-22(2,27)13-12-16-8-10-17(11-9-16)21(26)25(3)15-18-14-23-19-6-4-5-7-20(19)24-18/h4-11,14,27H,12-13,15H2,1-3H3
• InChIKey: FTVXHTHOSPSMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(2-quinoxalinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0660188
• LogD (pH = 7.4): 3.0660472
• Log P: 3.0660477
• 摩尔折射率: 105.6415 cm^3
• 极化性: 41.928383 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.26
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6