2-{1-[5-(3-methoxyphenyl)furan-2-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 755156
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: N1(C(=O)c2oc(cc2)c2cc(OC)ccc2)CC(C1)c1ncccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H18N2O3/c1-24-16-6-4-5-14(11-16)18-8-9-19(25-18)20(23)22-12-15(13-22)17-7-2-3-10-21-17/h2-11,15H,12-13H2,1H3
• InChIKey: JTTDTYIPBYOUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(3-methoxyphenyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[5-(3-methoxyphenyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• 别名: 2-{1-[5-(3-methoxyphenyl)-2-furoyl]azetidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3141441
• LogD (pH = 7.4): 2.3466854
• Log P: 2.3471177
• 摩尔折射率: 93.5184 cm^3
• 极化性: 36.992863 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.15
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4