3-[2-(2,6-difluorophenyl)acetyl]-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: 400566
• 分子式: C23H23F2N5O5
• 平均质量: 487.4560264
• 单一同位素质量: 487.1667253
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(F)cccc1F)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C23H23F2N5O5/c1-13-17(28-35-27-13)12-26-23(33)22-18-6-7-29(8-9-30(18)21(32)11-19(22)34-2)20(31)10-14-15(24)4-3-5-16(14)25/h3-5,11H,6-10,12H2,1-2H3,(H,26,33)
• InChIKey: XJAKVYVLWOOFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)acetyl]-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-(2,6-difluorophenyl)acetyl]-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-[(2,6-difluorophenyl)acetyl]-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: 12.499585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5687191
• LogD (pH = 7.4): -0.5687214
• Log P: -0.5687183
• 摩尔折射率: 122.768 cm^3
• 极化性: 44.574303 Å^3
• 极化表面积: 117.87 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: 2.28
• LOG S: -4.46
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5