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

• ChemBase编号: 758031
• 分子式: C23H30N2O7
• 平均质量: 446.4935
• 单一同位素质量: 446.20530131
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)CO)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)CO
• InChI: InChI=1S/C23H30N2O7/c1-29-23(28)22-19-7-8-24(13-16-5-6-17(14-26)32-16)9-10-25(19)21(27)12-20(22)31-15-18-4-2-3-11-30-18/h5-6,12,18,26H,2-4,7-11,13-15H2,1H3
• InChIKey: MOJBIGLAPVUOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(hydroxymethyl)furan-2-yl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[5-(hydroxymethyl)furan-2-yl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[5-(hydroxymethyl)-2-furyl]methyl}-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 13.726011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3155824
• LogD (pH = 7.4): 0.13387029
• Log P: 0.32150593
• 摩尔折射率: 118.8924 cm^3
• 极化性: 45.09788 Å^3
• 极化表面积: 101.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.86
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 7