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

• ChemBase编号: 360993
• 分子式: C21H26F2N4O2
• 平均质量: 404.4535464
• 单一同位素质量: 404.20238253
• SMILES: n1c(oc(c1CN1CCC(N2CCC(=O)NCC2)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H26F2N4O2/c1-14-19(25-21(29-14)15-10-16(22)12-17(23)11-15)13-26-6-2-18(3-7-26)27-8-4-20(28)24-5-9-27/h10-12,18H,2-9,13H2,1H3,(H,24,28)
• InChIKey: XINYGZDMTLUOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.270378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.492629
• LogD (pH = 7.4): -0.53470373
• Log P: 1.434752
• 摩尔折射率: 116.457 cm^3
• 极化性: 40.777916 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 1.66
• LOG S: -2.04
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4