3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 342644
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: C(=O)(N[C@@H]1[C@H](COC1)OCC)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N[C@H]1COC[C@@H]1OCC
• InChI: InChI=1S/C18H25NO5/c1-4-9-24-15-8-7-13(10-16(15)22-5-2)18(20)19-14-11-21-12-17(14)23-6-3/h4,7-8,10,14,17H,1,5-6,9,11-12H2,2-3H3,(H,19,20)/t14-,17-/m0/s1
• InChIKey: HREINCXDCBMEDM-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.727781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0311434
• LogD (pH = 7.4): 2.0311434
• Log P: 2.0311437
• 摩尔折射率: 91.0778 cm^3
• 极化性: 35.209587 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.08
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 9