N-(dicyclopropylmethyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 583218
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C(C1CC1)C1CC1
• InChI: InChI=1S/C19H20F2N2O3/c1-23(17(11-5-6-11)12-7-8-12)19(24)16-9-13(26-22-16)10-25-18-14(20)3-2-4-15(18)21/h2-4,9,11-12,17H,5-8,10H2,1H3
• InChIKey: ZVLJMNCUXBWNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-5-[(2,6-difluorophenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4147625
• LogD (pH = 7.4): 3.4147625
• Log P: 3.4147625
• 摩尔折射率: 90.9401 cm^3
• 极化性: 34.021427 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: 2.59
• LOG S: -4.93
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7