3-(3-hydroxy-3-methylbutyl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 347970
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(NCc1ncc(nc1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-10-20-16(11-19-13)12-21-17(22)15-6-4-5-14(9-15)7-8-18(2,3)23/h4-6,9-11,23H,7-8,12H2,1-3H3,(H,21,22)
• InChIKey: KYLLCDBNLYZFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-2-pyrazinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.733802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.212549
• LogD (pH = 7.4): 1.2125641
• Log P: 1.2125643
• 摩尔折射率: 89.6301 cm^3
• 极化性: 34.31391 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: 1.27
• LOG S: -2.57
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6