methyl 3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 607575
• 分子式: C24H27FN4O4
• 平均质量: 454.4939832
• 单一同位素质量: 454.20163358
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(nn(c1)C)C)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C24H27FN4O4/c1-16-18(13-27(2)26-16)14-28-9-8-20-23(24(31)32-3)21(12-22(30)29(20)11-10-28)33-15-17-4-6-19(25)7-5-17/h4-7,12-13H,8-11,14-15H2,1-3H3
• InChIKey: DQBOEFUOUZOKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(1,3-dimethylpyrazol-4-yl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(4-fluorobenzyl)oxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1041691
• LogD (pH = 7.4): 1.4281745
• Log P: 1.6718556
• 摩尔折射率: 135.2763 cm^3
• 极化性: 46.14871 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6