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

• ChemBase编号: 403545
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CCC1CCOCC1
• InChI: InChI=1S/C20H31NO3/c1-20(2,23)11-7-17-5-4-6-18(15-17)19(22)21(3)12-8-16-9-13-24-14-10-16/h4-6,15-16,23H,7-14H2,1-3H3
• InChIKey: AKVRQIQKMLZPPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7226717
• LogD (pH = 7.4): 2.7226717
• Log P: 2.7226717
• 摩尔折射率: 98.1302 cm^3
• 极化性: 37.603012 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.42
• LOG S: -2.84
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7