methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(oxolane-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 442199
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1OCCC1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C25H28N2O6/c1-31-25(30)23-19-8-9-26(24(29)20-7-4-12-32-20)10-11-27(19)22(28)15-21(23)33-18-13-16-5-2-3-6-17(16)14-18/h2-3,5-6,15,18,20H,4,7-14H2,1H3
• InChIKey: YVWDBTQFZYXJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(oxolane-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(oxolane-2-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(tetrahydro-2-furanylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 19.93779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3042935
• LogD (pH = 7.4): 1.3042935
• Log P: 1.3042935
• 摩尔折射率: 122.6981 cm^3
• 极化性: 46.382767 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.68
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4