N-benzyl-N-(cyclopropylmethyl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 360135
• 分子式: C22H20F2N2O3
• 平均质量: 398.4026064
• 单一同位素质量: 398.14419895
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C22H20F2N2O3/c23-18-7-4-8-19(24)21(18)28-14-17-11-20(25-29-17)22(27)26(13-16-9-10-16)12-15-5-2-1-3-6-15/h1-8,11,16H,9-10,12-14H2
• InChIKey: JCSQHNDFXLNBDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.298891
• LogD (pH = 7.4): 4.298891
• Log P: 4.298891
• 摩尔折射率: 103.9405 cm^3
• 极化性: 38.740025 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: 4.03
• LOG S: -5.22
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8