6-hydroxy-1-(pyridin-3-ylmethyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 384112
• 分子式: C19H20F3N3O3
• 平均质量: 395.3756096
• 单一同位素质量: 395.14567618
• SMILES: N1(C(=O)CN(CC(C1)O)Cc1ccc(OC(F)(F)F)cc1)Cc1cnccc1
• Canonical SMILES: OC1CN(Cc2ccc(cc2)OC(F)(F)F)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C19H20F3N3O3/c20-19(21,22)28-17-5-3-14(4-6-17)9-24-11-16(26)12-25(18(27)13-24)10-15-2-1-7-23-8-15/h1-8,16,26H,9-13H2
• InChIKey: HREGIFZXSUOGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1-(pyridin-3-ylmethyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-hydroxy-1-(pyridin-3-ylmethyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-2-one
• 别名: 6-hydroxy-1-(3-pyridinylmethyl)-4-[4-(trifluoromethoxy)benzyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0976772
• LogD (pH = 7.4): 2.1214378
• Log P: 2.169088
• 摩尔折射率: 91.8204 cm^3
• 极化性: 36.35538 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -1.76
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5