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

• ChemBase编号: 423783
• 分子式: C22H26N2O6S
• 平均质量: 446.51664
• 单一同位素质量: 446.15115756
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1sccc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C22H26N2O6S/c1-28-22(27)20-16-7-8-23(21(26)18-6-4-12-31-18)9-10-24(16)19(25)13-17(20)30-14-15-5-2-3-11-29-15/h4,6,12-13,15H,2-3,5,7-11,14H2,1H3
• InChIKey: FZAODXOOADJOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(thiophene-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(thiophene-2-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-3-(2-thienylcarbonyl)-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): 1.3780849
• LogD (pH = 7.4): 1.378085
• Log P: 1.378085
• 摩尔折射率: 117.0271 cm^3
• 极化性: 43.948475 Å^3
• 极化表面积: 85.38 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: 1.57
• LOG S: -3.92
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5