3-[2-(4-fluorophenyl)acetyl]-9-methoxy-N-methyl-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: 693788
• 分子式: C24H26FN5O5
• 平均质量: 483.4921432
• 单一同位素质量: 483.19179718
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1ccc(F)cc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H26FN5O5/c1-15-18(27-35-26-15)14-28(2)24(33)23-19-8-9-29(10-11-30(19)22(32)13-20(23)34-3)21(31)12-16-4-6-17(25)7-5-16/h4-7,13H,8-12,14H2,1-3H3
• InChIKey: IEDUOICGOZRXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)acetyl]-9-methoxy-N-methyl-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-(4-fluorophenyl)acetyl]-9-methoxy-N-methyl-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-[(4-fluorophenyl)acetyl]-9-methoxy-N-methyl-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.48774567
• LogD (pH = 7.4): -0.4877442
• Log P: -0.4877442
• 摩尔折射率: 127.4483 cm^3
• 极化性: 46.618225 Å^3
• 极化表面积: 109.08 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: 0
• Log P: 2.06
• LOG S: -2.67
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 5