N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 500263
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1c(F)cccc1)C(CC)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(C(CC)C)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN2O3/c1-5-12(2)21(10-14-8-6-7-9-16(14)19)18(22)17-15(11-23-4)13(3)24-20-17/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: IPKCUWXZQYUDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-5-methyl-N-(sec-butyl)-1,2-oxazole-3-carboxamide
• 别名: N-(sec-butyl)-N-(2-fluorobenzyl)-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2600524
• LogD (pH = 7.4): 3.2600524
• Log P: 3.2600524
• 摩尔折射率: 91.237 cm^3
• 极化性: 33.79684 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.03
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7