N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 781859
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCOC)cc(no1)CC(C)C
• Canonical SMILES: COCCN(C(=O)c1onc(c1)CC(C)C)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN2O3/c1-13(2)10-15-11-17(24-20-15)18(22)21(8-9-23-3)12-14-6-4-5-7-16(14)19/h4-7,11,13H,8-10,12H2,1-3H3
• InChIKey: IADBTDQSRMVSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-(2-fluorobenzyl)-3-isobutyl-N-(2-methoxyethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9394774
• LogD (pH = 7.4): 2.9394782
• Log P: 2.9394782
• 摩尔折射率: 90.4898 cm^3
• 极化性: 33.798893 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.19
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8