methyl 3-[(5-methylfuran-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: 343973
• 分子式: C23H30N2O6
• 平均质量: 430.4941
• 单一同位素质量: 430.21038669
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)C)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C23H30N2O6/c1-16-6-7-17(31-16)14-24-9-8-19-22(23(27)28-2)20(13-21(26)25(19)11-10-24)30-15-18-5-3-4-12-29-18/h6-7,13,18H,3-5,8-12,14-15H2,1-2H3
• InChIKey: QJLYYXQITQBARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-methylfuran-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-methylfuran-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-methyl-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50661683
• LogD (pH = 7.4): 1.0776004
• Log P: 1.368416
• 摩尔折射率: 117.3487 cm^3
• 极化性: 44.372803 Å^3
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.72
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6