methyl 3-(2,6-difluorobenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 374911
• 分子式: C24H21F2N3O5
• 平均质量: 469.4374464
• 单一同位素质量: 469.14492723
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(F)cccc1F)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C24H21F2N3O5/c1-33-24(32)22-18-8-10-28(23(31)21-16(25)6-4-7-17(21)26)11-12-29(18)20(30)13-19(22)34-14-15-5-2-3-9-27-15/h2-7,9,13H,8,10-12,14H2,1H3
• InChIKey: YQRWROGAKLQQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,6-difluorobenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,6-difluorobenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,6-difluorobenzoyl)-7-oxo-9-(2-pyridinylmethoxy)-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): 1.4678481
• LogD (pH = 7.4): 1.4756223
• Log P: 1.4757223
• 摩尔折射率: 119.6478 cm^3
• 极化性: 44.18337 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -4.95
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5