5-(3,4-difluorophenoxymethyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 850096
• 分子式: C21H18F2N4O3
• 平均质量: 412.3894264
• 单一同位素质量: 412.1346969
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)c1noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H18F2N4O3/c1-27-19-5-3-2-4-17(19)25-20(27)8-9-24-21(28)18-11-14(30-26-18)12-29-13-6-7-15(22)16(23)10-13/h2-7,10-11H,8-9,12H2,1H3,(H,24,28)
• InChIKey: IVFGABWPAROVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9395206
• LogD (pH = 7.4): 3.1119838
• Log P: 3.1147513
• 摩尔折射率: 104.9354 cm^3
• 极化性: 40.013462 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.46
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7