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

• ChemBase编号: 482677
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)nc(oc1)COc1ccc(F)cc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc(cc1)F)C(C1CC1)C1CC1
• InChI: InChI=1S/C19H21FN2O3/c1-22(18(12-2-3-12)13-4-5-13)19(23)16-10-25-17(21-16)11-24-15-8-6-14(20)7-9-15/h6-10,12-13,18H,2-5,11H2,1H3
• InChIKey: JMPNGXWBUYTSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-2-(4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-2-(4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(dicyclopropylmethyl)-2-[(4-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): 3.0025718
• LogD (pH = 7.4): 3.0025718
• Log P: 3.0025718
• 摩尔折射率: 89.4406 cm^3
• 极化性: 34.257713 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: 2.38
• LOG S: -4.02
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7