{5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]furan-2-yl}methanol

• ChemBase编号: 716875
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1ccc(o1)CO
• InChI: InChI=1S/C17H19NO4/c1-2-12-4-3-5-13(8-12)21-15-9-18(10-15)17(20)16-7-6-14(11-19)22-16/h3-8,15,19H,2,9-11H2,1H3
• InChIKey: RVNBQKFBEZLJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]furan-2-yl}methanol
• 别名: (5-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.974418
• LogD (pH = 7.4): 1.9744178
• Log P: 1.974418
• 摩尔折射率: 81.9097 cm^3
• 极化性: 31.185877 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.68
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5