3-[2-(2,3-difluorophenyl)acetyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 852821
• 分子式: C24H23F2N3O5
• 平均质量: 471.4533264
• 单一同位素质量: 471.16057729
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(c(F)ccc1)F)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H23F2N3O5/c1-33-19-13-21(31)29-10-9-28(20(30)12-15-4-2-6-17(25)23(15)26)8-7-18(29)22(19)24(32)27-14-16-5-3-11-34-16/h2-6,11,13H,7-10,12,14H2,1H3,(H,27,32)
• InChIKey: AODHYVLIDVPDEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-difluorophenyl)acetyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[2-(2,3-difluorophenyl)acetyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(2,3-difluorophenyl)acetyl]-N-(2-furylmethyl)-9-methoxy-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: 12.914334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6898402
• LogD (pH = 7.4): 0.6898398
• Log P: 0.689841
• 摩尔折射率: 120.719 cm^3
• 极化性: 44.451275 Å^3
• 极化表面积: 92.09 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: 3.14
• LOG S: -4.82
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5