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

• ChemBase编号: 494314
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N(CC(N1CCOCC1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(N1CCOCC1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-16(22-10-12-25-13-11-22)15-21(4)19(23)18-7-5-6-17(14-18)8-9-20(2,3)24/h5-7,14,16,24H,8-13,15H2,1-4H3
• InChIKey: NEWBTEHAHOTUMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1110463
• LogD (pH = 7.4): 2.0995197
• Log P: 2.150989
• 摩尔折射率: 101.6711 cm^3
• 极化性: 39.130207 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7