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

• ChemBase编号: 406848
• 分子式: C26H24N2O6S
• 平均质量: 492.54356
• 单一同位素质量: 492.1355075
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(=O)c3c(oc1)cccc3)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C26H24N2O6S/c1-32-26(31)24-20-8-9-27(14-17-15-33-21-7-3-2-6-19(21)25(17)30)10-11-28(20)23(29)13-22(24)34-16-18-5-4-12-35-18/h2-7,12-13,15H,8-11,14,16H2,1H3
• InChIKey: PXOUCELRQGGMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[(4-oxo-4H-chromen-3-yl)methyl]-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-[(4-oxochromen-3-yl)methyl]-9-(thiophen-2-ylmethoxy)-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-(2-thienylmethoxy)-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): 1.6291031
• LogD (pH = 7.4): 2.4305437
• Log P: 2.4611685
• 摩尔折射率: 133.0009 cm^3
• 极化性: 50.095005 Å^3
• 极化表面积: 85.38 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: 2.9
• LOG S: -3.32
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6