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

• ChemBase编号: 711670
• 分子式: C21H28N2O6
• 平均质量: 404.45682
• 单一同位素质量: 404.19473663
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1COCC1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)C1CCOC1
• InChI: InChI=1S/C21H28N2O6/c1-27-21(26)19-16-6-8-22(20(25)14-7-11-28-13-14)9-10-23(16)18(24)12-17(19)29-15-4-2-3-5-15/h12,14-15H,2-11,13H2,1H3
• InChIKey: BILCYZTVVDFCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-(oxolane-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-7-oxo-3-(oxolane-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-(tetrahydro-3-furanylcarbonyl)-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): 0.23491777
• LogD (pH = 7.4): 0.23491791
• Log P: 0.23491792
• 摩尔折射率: 107.0199 cm^3
• 极化性: 40.667538 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: 1.2
• LOG S: -1.33
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4