methyl 3-{[5-(methoxymethyl)furan-2-yl]methyl}-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 338928
• 分子式: C27H32N2O6
• 平均质量: 480.55278
• 单一同位素质量: 480.22603675
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)COC)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1ccccc1
• InChI: InChI=1S/C27H32N2O6/c1-32-19-22-11-10-21(35-22)18-28-13-12-23-26(27(31)33-2)24(17-25(30)29(23)15-14-28)34-16-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,17H,6,9,12-16,18-19H2,1-2H3
• InChIKey: BLJJFRQTOSQAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(methoxymethyl)furan-2-yl]methyl}-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[5-(methoxymethyl)furan-2-yl]methyl}-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[5-(methoxymethyl)-2-furyl]methyl}-7-oxo-9-(3-phenylpropoxy)-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): 0.9224276
• LogD (pH = 7.4): 2.3716652
• Log P: 2.5591776
• 摩尔折射率: 134.7565 cm^3
• 极化性: 50.971714 Å^3
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.92
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9