1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase编号: 552304
• 分子式: C21H21F2N3O3
• 平均质量: 401.4065464
• 单一同位素质量: 401.15509799
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CCC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(c(o1)C)CN1CCCN(CC1)C(=O)c1ccco1)F
• InChI: InChI=1S/C21H21F2N3O3/c1-14-18(24-20(29-14)16-12-15(22)5-6-17(16)23)13-25-7-3-8-26(10-9-25)21(27)19-4-2-11-28-19/h2,4-6,11-12H,3,7-10,13H2,1H3
• InChIKey: AAHIDVNBEWLYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane
• 别名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-furoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5404905
• LogD (pH = 7.4): 2.454217
• Log P: 2.496136
• 摩尔折射率: 113.7201 cm^3
• 极化性: 38.91895 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.56
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4