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

• ChemBase编号: 550076
• 分子式: C25H24N2O6
• 平均质量: 448.46786
• 单一同位素质量: 448.1634365
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cocc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1ccoc1
• InChI: InChI=1S/C25H24N2O6/c1-31-25(30)23-20-6-8-26(24(29)18-7-11-32-15-18)9-10-27(20)22(28)14-21(23)33-19-12-16-4-2-3-5-17(16)13-19/h2-5,7,11,14-15,19H,6,8-10,12-13H2,1H3
• InChIKey: OIZOVURGPIZJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(furan-3-carbonyl)-7-oxo-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)-3-(furan-3-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(3-furoyl)-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): 1.8550813
• LogD (pH = 7.4): 1.8550813
• Log P: 1.8550813
• 摩尔折射率: 122.1423 cm^3
• 极化性: 45.307194 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: 2.16
• LOG S: -3.74
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4