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

• ChemBase编号: 514483
• 分子式: C25H32N4O6
• 平均质量: 484.54478
• 单一同位素质量: 484.23218476
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)COC)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1cnn(c1)C
• InChI: InChI=1S/C25H32N4O6/c1-27-15-18(14-26-27)5-4-12-34-22-13-23(30)29-11-10-28(9-8-21(29)24(22)25(31)33-3)16-19-6-7-20(35-19)17-32-2/h6-7,13-15H,4-5,8-12,16-17H2,1-3H3
• InChIKey: ANENPHUVFNKKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(methoxymethyl)furan-2-yl]methyl}-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-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}-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[5-(methoxymethyl)-2-furyl]methyl}-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.649836
• LogD (pH = 7.4): 0.79952383
• Log P: 0.9870378
• 摩尔折射率: 143.6599 cm^3
• 极化性: 49.588966 Å^3
• 极化表面积: 99.27 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: 9
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.31
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 9