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

• ChemBase编号: 419067
• 分子式: C27H30N2O7
• 平均质量: 494.5363
• 单一同位素质量: 494.20530131
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(=O)c3c(oc1)cccc3)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C27H30N2O7/c1-33-27(32)25-21-9-10-28(15-18-16-35-22-8-3-2-7-20(22)26(18)31)11-12-29(21)24(30)14-23(25)36-17-19-6-4-5-13-34-19/h2-3,7-8,14,16,19H,4-6,9-13,15,17H2,1H3
• InChIKey: MZTLPLFGQXDSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-[(4-oxo-4H-chromen-3-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-[(4-oxochromen-3-yl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[(4-oxo-4H-chromen-3-yl)methyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.85490626
• LogD (pH = 7.4): 1.6563469
• Log P: 1.6869718
• 摩尔折射率: 134.3541 cm^3
• 极化性: 51.020016 Å^3
• 极化表面积: 94.61 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: 8
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.57
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6