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

• ChemBase编号: 398180
• 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(cc(cc1)F)F)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C24H21F2N3O5/c1-33-24(32)22-19-6-9-28(23(31)17-3-2-16(25)12-18(17)26)10-11-29(19)21(30)13-20(22)34-14-15-4-7-27-8-5-15/h2-5,7-8,12-13H,6,9-11,14H2,1H3
• InChIKey: WHILMZFVSQPSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,4-difluorobenzoyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,4-difluorobenzoyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,4-difluorobenzoyl)-7-oxo-9-(4-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): 1.2899777
• LogD (pH = 7.4): 1.3927221
• Log P: 1.3942505
• 摩尔折射率: 120.17 cm^3
• 极化性: 44.179874 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: -4.71
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5