3-(4-fluorophenoxy)-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide

• ChemBase编号: 577070
• 分子式: C19H21FN2O5
• 平均质量: 376.3788432
• 单一同位素质量: 376.14345
• SMILES: N1(C(=O)Nc2cc(c(c(c2)OC)OC)OC)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: COc1cc(NC(=O)N2CC(C2)Oc2ccc(cc2)F)cc(c1OC)OC
• InChI: InChI=1S/C19H21FN2O5/c1-24-16-8-13(9-17(25-2)18(16)26-3)21-19(23)22-10-15(11-22)27-14-6-4-12(20)5-7-14/h4-9,15H,10-11H2,1-3H3,(H,21,23)
• InChIKey: KOBUZFXTONXNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxy)-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide
• IUPAC传统名: 3-(4-fluorophenoxy)-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide
• 别名: 3-(4-fluorophenoxy)-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.134305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5267427
• LogD (pH = 7.4): 2.526742
• Log P: 2.5267427
• 摩尔折射率: 97.2505 cm^3
• 极化性: 36.877247 Å^3
• 极化表面积: 69.26 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6