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

• ChemBase编号: 782322
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)OCC(=C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H23NO4/c1-4-18(15-10-21-11-16(15)19)17(20)13-6-5-7-14(8-13)22-9-12(2)3/h5-8,15-16,19H,2,4,9-11H2,1,3H3/t15-,16-/m0/s1
• InChIKey: AWSCIGNOARBASF-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.725839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6559176
• LogD (pH = 7.4): 1.6559175
• Log P: 1.6559176
• 摩尔折射率: 84.2935 cm^3
• 极化性: 32.603012 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.68
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6