1-(4-fluorophenyl)-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 865100
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: C1(C(=O)N(Cc2noc(c2)C(C)C)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H21FN2O2/c1-12(2)16-10-15(20-23-16)11-21(3)17(22)18(8-9-18)13-4-6-14(19)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: USLKCNXACWVYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methylcyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[(5-isopropyl-3-isoxazolyl)methyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2869263
• LogD (pH = 7.4): 3.2869272
• Log P: 3.2869272
• 摩尔折射率: 86.1486 cm^3
• 极化性: 32.556236 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.45
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5