N-[(4-acetylmorpholin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 743477
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)C)CC(OCC1)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(=O)N1CCOC(C1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-14(22)21-9-10-25-17(13-21)12-20-18(23)16-6-4-5-15(11-16)7-8-19(2,3)24/h4-6,11,17,24H,7-10,12-13H2,1-3H3,(H,20,23)
• InChIKey: BMUVEZLOOUYUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetylmorpholin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(4-acetylmorpholin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(4-acetyl-2-morpholinyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.8639345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79739916
• LogD (pH = 7.4): 0.79739946
• Log P: 0.79739946
• 摩尔折射率: 96.297 cm^3
• 极化性: 36.993355 Å^3
• 极化表面积: 78.87 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: 0.87
• LOG S: -2.48
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6