1-{1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 596871
• 分子式: C19H21ClFN3O3
• 平均质量: 393.8397432
• 单一同位素质量: 393.12554745
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H21ClFN3O3/c20-15-8-13(21)4-5-17(15)26-12-18-22-16(11-27-18)19(25)24-9-14(10-24)23-6-2-1-3-7-23/h4-5,8,11,14H,1-3,6-7,9-10,12H2
• InChIKey: QSIBJBMKKFIWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine
• 别名: 1-[1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)azetidin-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0231693
• LogD (pH = 7.4): 2.523281
• Log P: 2.7429476
• 摩尔折射率: 98.5535 cm^3
• 极化性: 37.739902 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.68
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5