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

• ChemBase编号: 646809
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(oc(c1)C)C)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C21H26N2O6/c1-12(2)28-17-11-18(24)23-9-8-22(7-6-16(23)19(17)21(26)27-5)20(25)15-10-13(3)29-14(15)4/h10-12H,6-9H2,1-5H3
• InChIKey: HMNJKXGBYLWBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,5-dimethylfuran-3-carbonyl)-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,5-dimethylfuran-3-carbonyl)-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,5-dimethyl-3-furoyl)-9-isopropoxy-7-oxo-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91479695
• LogD (pH = 7.4): 0.91479707
• Log P: 0.91479707
• 摩尔折射率: 109.2617 cm^3
• 极化性: 40.16422 Å^3
• 极化表面积: 89.29 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: 2.01
• LOG S: -3.04
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3