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

• ChemBase编号: 605330
• 分子式: C25H28F2N2O6
• 平均质量: 490.4964264
• 单一同位素质量: 490.19154307
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(c(F)ccc1)F)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C25H28F2N2O6/c1-33-25(32)23-19-8-9-28(21(30)13-16-5-4-7-18(26)24(16)27)10-11-29(19)22(31)14-20(23)35-15-17-6-2-3-12-34-17/h4-5,7,14,17H,2-3,6,8-13,15H2,1H3
• InChIKey: IDCQQZDYLIJDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2,3-difluorophenyl)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(2,3-difluorophenyl)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2,3-difluorophenyl)acetyl]-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 1.7307729
• LogD (pH = 7.4): 1.7307729
• Log P: 1.7307729
• 摩尔折射率: 124.6214 cm^3
• 极化性: 46.726646 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.69
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6