5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 440341
• 分子式: C22H20ClFN2O3
• 平均质量: 414.8572032
• 单一同位素质量: 414.11464841
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H20ClFN2O3/c1-26(20-8-4-6-14-5-2-3-7-17(14)20)22(27)19-12-16(29-25-19)13-28-21-10-9-15(24)11-18(21)23/h2-3,5,7,9-12,20H,4,6,8,13H2,1H3
• InChIKey: CLKVLFNZCGGXRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9684496
• LogD (pH = 7.4): 4.9684496
• Log P: 4.9684496
• 摩尔折射率: 108.7687 cm^3
• 极化性: 40.87217 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -6.19
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5