3-[(2-fluorophenyl)methoxy]-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidine

• ChemBase编号: 710503
• 分子式: C21H20FNO4
• 平均质量: 369.3862032
• 单一同位素质量: 369.13763635
• SMILES: c1(C(=O)N2CC(C2)OCc2c(F)cccc2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C21H20FNO4/c1-13-17-8-7-15(25-2)9-19(17)27-20(13)21(24)23-10-16(11-23)26-12-14-5-3-4-6-18(14)22/h3-9,16H,10-12H2,1-2H3
• InChIKey: OGURVGXVGOTSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methoxy]-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidine
• IUPAC传统名: 3-[(2-fluorophenyl)methoxy]-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidine
• 别名: 3-[(2-fluorobenzyl)oxy]-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4145546
• LogD (pH = 7.4): 3.4145546
• Log P: 3.4145546
• 摩尔折射率: 98.7265 cm^3
• 极化性: 38.410576 Å^3
• 极化表面积: 51.91 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: 0
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5