3-[(2,5-difluorophenyl)methyl]-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 417634
• 分子式: C22H23F2N5O4
• 平均质量: 459.4459264
• 单一同位素质量: 459.17181068
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccc(c1)F)F)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1cc(F)ccc1F
• InChI: InChI=1S/C22H23F2N5O4/c1-13-17(27-33-26-13)11-25-22(31)21-18-5-6-28(12-14-9-15(23)3-4-16(14)24)7-8-29(18)20(30)10-19(21)32-2/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,25,31)
• InChIKey: OCHJKFHAVJJTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,5-difluorophenyl)methyl]-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2,5-difluorophenyl)methyl]-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,5-difluorobenzyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 12.401902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6637261
• LogD (pH = 7.4): 0.06935411
• Log P: 0.094520636
• 摩尔折射率: 118.3875 cm^3
• 极化性: 42.96483 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.71
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5