N-(cyclopropylmethyl)-2-(2-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 491457
• 分子式: C16H17FN2O3
• 平均质量: 304.3161832
• 单一同位素质量: 304.12232063
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(CC1CC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1F)CC1CC1
• InChI: InChI=1S/C16H17FN2O3/c1-19(8-11-6-7-11)16(20)13-9-22-15(18-13)10-21-14-5-3-2-4-12(14)17/h2-5,9,11H,6-8,10H2,1H3
• InChIKey: GJJDZLRVLUPMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-(2-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-(2-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-2-[(2-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1622274
• LogD (pH = 7.4): 2.1622274
• Log P: 2.1622274
• 摩尔折射率: 77.8284 cm^3
• 极化性: 29.48604 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.88
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6