1-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 512215
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H21F2N3O3/c20-13-4-5-18(16(21)8-13)26-12-15-9-17(22-27-15)19(25)24-10-14(11-24)23-6-2-1-3-7-23/h4-5,8-9,14H,1-3,6-7,10-12H2
• InChIKey: XYLGUMJGZDUZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl}piperidine
• 别名: 1-[1-({5-[(2,4-difluorophenoxy)methyl]isoxazol-3-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): 0.8077605
• LogD (pH = 7.4): 2.3215752
• Log P: 2.5510936
• 摩尔折射率: 95.2482 cm^3
• 极化性: 35.54891 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: 0.88
• LOG S: -2.7
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5