4-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)ethyl]benzamide

• ChemBase编号: 566831
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(NC(c1nccnc1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CC(c1nccnc1)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-13(16-12-19-10-11-20-16)21-17(22)15-6-4-14(5-7-15)8-9-18(2,3)23/h4-7,10-13,23H,8-9H2,1-3H3,(H,21,22)
• InChIKey: HLUACWXBIXVCAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-pyrazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.888597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6499556
• LogD (pH = 7.4): 1.6499584
• Log P: 1.6499584
• 摩尔折射率: 89.5325 cm^3
• 极化性: 34.389347 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 1.15
• LOG S: -2.47
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6