5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 318089
• 分子式: C18H21ClFN3O4
• 平均质量: 397.8284432
• 单一同位素质量: 397.12046207
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(CCN1CCOCC1)C
• InChI: InChI=1S/C18H21ClFN3O4/c1-22(4-5-23-6-8-25-9-7-23)18(24)16-11-14(27-21-16)12-26-17-3-2-13(20)10-15(17)19/h2-3,10-11H,4-9,12H2,1H3
• InChIKey: QHZMAIWKQSTNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[2-(4-morpholinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5220687
• LogD (pH = 7.4): 2.0423164
• Log P: 2.0553277
• 摩尔折射率: 99.0679 cm^3
• 极化性: 37.37434 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.16
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7