3-[2-(3-fluorophenyl)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: 497730
• 分子式: C23H24FN5O5
• 平均质量: 469.4655632
• 单一同位素质量: 469.17614711
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc(F)ccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C23H24FN5O5/c1-14-17(27-34-26-14)13-25-23(32)22-18-6-7-28(8-9-29(18)21(31)12-19(22)33-2)20(30)11-15-4-3-5-16(24)10-15/h3-5,10,12H,6-9,11,13H2,1-2H3,(H,25,32)
• InChIKey: SGFJQIOBXADAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)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-(3-fluorophenyl)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-[(3-fluorophenyl)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: 13.174528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.711421
• LogD (pH = 7.4): -0.7114209
• Log P: -0.71142024
• 摩尔折射率: 122.5516 cm^3
• 极化性: 44.793602 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: 2.13
• LOG S: -4.31
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5