1-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 505163
• 分子式: C21H26F2N4O2
• 平均质量: 404.4535464
• 单一同位素质量: 404.20238253
• SMILES: c1(nc(c(o1)C)CN1CCC(N2CCC(=O)NCC2)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C21H26F2N4O2/c1-14-19(25-21(29-14)17-12-15(22)2-3-18(17)23)13-26-8-4-16(5-9-26)27-10-6-20(28)24-7-11-27/h2-3,12,16H,4-11,13H2,1H3,(H,24,28)
• InChIKey: GGVJHTFUGDWKAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.89

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.261039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.45514
• LogD (pH = 7.4): -0.52982503
• Log P: 1.434752
• 摩尔折射率: 116.457 cm^3
• 极化性: 40.783356 Å^3
• 极化表面积: 61.61 Å^2