3-(3-hydroxy-3-methylbutyl)-N-[2-(oxan-3-yl)ethyl]benzamide

• ChemBase编号: 705283
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCC1COCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCC1CCCOC1
• InChI: InChI=1S/C19H29NO3/c1-19(2,22)10-8-15-5-3-7-17(13-15)18(21)20-11-9-16-6-4-12-23-14-16/h3,5,7,13,16,22H,4,6,8-12,14H2,1-2H3,(H,20,21)
• InChIKey: RZCHZAHQJLQBBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8890505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5769491
• LogD (pH = 7.4): 2.5769494
• Log P: 2.5769496
• 摩尔折射率: 93.1565 cm^3
• 极化性: 35.76181 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7