N-[4-(difluoromethoxy)phenyl]-3-(3-ethylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 600523
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: N1(C(=O)Nc2ccc(OC(F)F)cc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)Nc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C19H20F2N2O3/c1-2-13-4-3-5-16(10-13)25-17-11-23(12-17)19(24)22-14-6-8-15(9-7-14)26-18(20)21/h3-10,17-18H,2,11-12H2,1H3,(H,22,24)
• InChIKey: DOFRRYQWNVMGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)phenyl]-3-(3-ethylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)phenyl]-3-(3-ethylphenoxy)azetidine-1-carboxamide
• 别名: N-[4-(difluoromethoxy)phenyl]-3-(3-ethylphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.812244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5841317
• LogD (pH = 7.4): 4.5841312
• Log P: 4.5841317
• 摩尔折射率: 93.7588 cm^3
• 极化性: 35.16871 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.58
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6