3-(3-hydroxy-3-methylbutyl)-N-[4-(hydroxymethyl)oxan-4-yl]benzamide

• ChemBase编号: 390187
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: C(=O)(NC1(CCOCC1)CO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1(CCOCC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO4/c1-17(2,22)7-6-14-4-3-5-15(12-14)16(21)19-18(13-20)8-10-23-11-9-18/h3-5,12,20,22H,6-11,13H2,1-2H3,(H,19,21)
• InChIKey: MDZOISNPCQBEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.553119
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9054465
• LogD (pH = 7.4): 0.9054467
• Log P: 0.90544677
• 摩尔折射率: 89.9194 cm^3
• 极化性: 34.5535 Å^3
• 极化表面积: 78.79 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: 3
• Log P: 0.73
• LOG S: -2.17
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6