3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide

• ChemBase编号: 834902
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N(Cc1cc2nccnc2cc1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C22H25N3O2/c1-22(2,27)10-9-16-5-4-6-18(13-16)21(26)25(3)15-17-7-8-19-20(14-17)24-12-11-23-19/h4-8,11-14,27H,9-10,15H2,1-3H3
• InChIKey: UWUFIPTWCZJFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(6-quinoxalinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9845107
• LogD (pH = 7.4): 2.9845748
• Log P: 2.9845757
• 摩尔折射率: 106.1637 cm^3
• 极化性: 41.92698 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