4-{3-[(2,6-difluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one

• ChemBase编号: 557746
• 分子式: C22H24F2N4O4
• 平均质量: 446.4471664
• 单一同位素质量: 446.17656171
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(F)cccc1F)CC2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H24F2N4O4/c1-32-18-11-20(30)28-10-9-26(12-14-15(23)3-2-4-16(14)24)7-5-17(28)21(18)22(31)27-8-6-25-19(29)13-27/h2-4,11H,5-10,12-13H2,1H3,(H,25,29)
• InChIKey: FEKCCOCHJKXOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2,6-difluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{3-[(2,6-difluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
• 别名: 3-(2,6-difluorobenzyl)-9-methoxy-10-[(3-oxo-1-piperazinyl)carbonyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 13.960777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.122848
• LogD (pH = 7.4): -0.50270885
• Log P: -0.48477194
• 摩尔折射率: 115.0662 cm^3
• 极化性: 42.455723 Å^3
• 极化表面积: 82.19 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: 1.26
• LOG S: -1.06
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3