4-(3-hydroxy-3-methylbutyl)-N-(oxan-3-ylmethyl)benzamide

• ChemBase编号: 659621
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(NCC1COCCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCC1CCCOC1
• InChI: InChI=1S/C18H27NO3/c1-18(2,21)10-9-14-5-7-16(8-6-14)17(20)19-12-15-4-3-11-22-13-15/h5-8,15,21H,3-4,9-13H2,1-2H3,(H,19,20)
• InChIKey: NHXQVYMNIFQQNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.979607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1739373
• LogD (pH = 7.4): 2.1739376
• Log P: 2.1739376
• 摩尔折射率: 88.4567 cm^3
• 极化性: 33.920906 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.8
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6