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

• ChemBase编号: 467035
• 分子式: C18H28N2O5S
• 平均质量: 384.49032
• 单一同位素质量: 384.17189301
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H28N2O5S/c1-18(2,22)8-7-14-5-4-6-15(11-14)17(21)19-12-16-13-20(9-10-25-16)26(3,23)24/h4-6,11,16,22H,7-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: AGUSOSAKVKHWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.863929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29243803
• LogD (pH = 7.4): 0.29243824
• Log P: 0.29243827
• 摩尔折射率: 99.898 cm^3
• 极化性: 39.29518 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.41
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6