4-(3-hydroxy-3-methylbutyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]benzamide

• ChemBase编号: 348425
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C21H28N2O3/c1-16-6-4-7-19(24)23(16)15-5-14-22-20(25)18-10-8-17(9-11-18)12-13-21(2,3)26/h4,6-11,26H,5,12-15H2,1-3H3,(H,22,25)
• InChIKey: BTUGMGZMKJJMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.982241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.041639
• LogD (pH = 7.4): 2.0416393
• Log P: 2.0416393
• 摩尔折射率: 106.9195 cm^3
• 极化性: 39.479103 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.41
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8