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

• ChemBase编号: 331184
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: C1(C(C1C(=O)NCC1ON=C(C1)Cc1ccc(F)cc1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c1-18(2)16(19(18,3)4)17(23)21-11-15-10-14(22-24-15)9-12-5-7-13(20)8-6-12/h5-8,15-16H,9-11H2,1-4H3,(H,21,23)
• InChIKey: FSXCJQYVKHPHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.247533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4389632
• LogD (pH = 7.4): 3.44459
• Log P: 3.4446623
• 摩尔折射率: 90.0878 cm^3
• 极化性: 35.104786 Å^3
• 极化表面积: 50.69 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: 1
• Log P: 4.21
• LOG S: -4.7
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5