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

• ChemBase编号: 679563
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(nc(c(o1)C)CN1CCN(C=O)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: O=CN1CCCN(CC1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C17H19F2N3O2/c1-12-16(10-21-5-2-6-22(11-23)8-7-21)20-17(24-12)14-4-3-13(18)9-15(14)19/h3-4,9,11H,2,5-8,10H2,1H3
• InChIKey: LGWKTWRSLZLNMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20064886
• LogD (pH = 7.4): 1.4327517
• Log P: 1.5330162
• 摩尔折射率: 96.1682 cm^3
• 极化性: 32.64554 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.31
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3