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

• ChemBase编号: 840427
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCC1COCC1
• InChI: InChI=1S/C18H27NO3/c1-18(2,21)9-6-14-4-3-5-16(12-14)17(20)19-10-7-15-8-11-22-13-15/h3-5,12,15,21H,6-11,13H2,1-2H3,(H,19,20)
• InChIKey: XWINIXILYGAZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(oxolan-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(oxolan-3-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(tetrahydro-3-furanyl)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): 2.1323805
• LogD (pH = 7.4): 2.1323807
• Log P: 2.1323807
• 摩尔折射率: 88.5555 cm^3
• 极化性: 33.920948 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: 1.45
• LOG S: -2.67
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7