3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]benzamide

• ChemBase编号: 823539
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(NC(CN1CCOCC1)(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-19(2,15-22-10-12-25-13-11-22)21-18(23)17-7-5-6-16(14-17)8-9-20(3,4)24/h5-7,14,24H,8-13,15H2,1-4H3,(H,21,23)
• InChIKey: JLCXNDUYQRHGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]benzamide
• 别名: N-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.000444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0076233
• LogD (pH = 7.4): 2.1330993
• Log P: 2.2078898
• 摩尔折射率: 101.4126 cm^3
• 极化性: 39.130356 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.13
• LOG S: -2.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7