4-{3-[(2,5-dimethylphenyl)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: 376118
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(ccc(c1)C)C)CC2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(CC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C24H30N4O4/c1-16-4-5-17(2)18(12-16)14-26-8-6-19-23(24(31)27-9-7-25-21(29)15-27)20(32-3)13-22(30)28(19)11-10-26/h4-5,12-13H,6-11,14-15H2,1-3H3,(H,25,29)
• InChIKey: GGHMFSKAPCDXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2,5-dimethylphenyl)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-[(2,5-dimethylphenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
• 别名: 3-(2,5-dimethylbenzyl)-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: 13.960778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1274052
• LogD (pH = 7.4): -0.3750032
• Log P: 0.25666696
• 摩尔折射率: 124.7158 cm^3
• 极化性: 46.512634 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: 1.93
• LOG S: -1.7
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3