N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 537260
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C17H23NO4/c1-4-21-16-11-20-10-14(16)18-17(19)13-7-5-6-8-15(13)22-9-12(2)3/h5-8,14,16H,2,4,9-11H2,1,3H3,(H,18,19)/t14-,16-/m0/s1
• InChIKey: ABKRCBJTYJGHAI-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.170084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0753682
• LogD (pH = 7.4): 2.0753682
• Log P: 2.0753682
• 摩尔折射率: 84.148 cm^3
• 极化性: 32.67669 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.96
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7