2-hydroxy-4-methyl-N-[3-(oxolan-3-yl)propyl]benzamide

• ChemBase编号: 330720
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: c1(C(=O)NCCCC2COCC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NCCCC1COCC1
• InChI: InChI=1S/C15H21NO3/c1-11-4-5-13(14(17)9-11)15(18)16-7-2-3-12-6-8-19-10-12/h4-5,9,12,17H,2-3,6-8,10H2,1H3,(H,16,18)
• InChIKey: RVCJXHFNTQPTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-N-[3-(oxolan-3-yl)propyl]benzamide
• IUPAC传统名: 2-hydroxy-4-methyl-N-[3-(oxolan-3-yl)propyl]benzamide
• 别名: 2-hydroxy-4-methyl-N-[3-(tetrahydro-3-furanyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.295802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7730842
• LogD (pH = 7.4): 2.722194
• Log P: 2.7737737
• 摩尔折射率: 74.9497 cm^3
• 极化性: 28.39041 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.89
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5