2-(2-chloro-4-fluorophenoxymethyl)-4-(2-phenylazetidine-1-carbonyl)-1,3-oxazole

• ChemBase编号: 747910
• 分子式: C20H16ClFN2O3
• 平均质量: 386.8040432
• 单一同位素质量: 386.08334828
• SMILES: c1(C(=O)N2C(CC2)c2ccccc2)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C20H16ClFN2O3/c21-15-10-14(22)6-7-18(15)26-12-19-23-16(11-27-19)20(25)24-9-8-17(24)13-4-2-1-3-5-13/h1-7,10-11,17H,8-9,12H2
• InChIKey: YFRMXGKJRUNOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-4-(2-phenylazetidine-1-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-4-(2-phenylazetidine-1-carbonyl)-1,3-oxazole
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-4-[(2-phenylazetidin-1-yl)carbonyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6583698
• LogD (pH = 7.4): 3.6583698
• Log P: 3.6583698
• 摩尔折射率: 97.8704 cm^3
• 极化性: 37.283867 Å^3
• 极化表面积: 55.57 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: 1.4
• LOG S: -3.22
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5