methyl 7-oxo-3-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 399289
• 分子式: C24H26N4O6
• 平均质量: 466.48644
• 单一同位素质量: 466.18523457
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1c(=O)c3c(nc1)cccc3)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C24H26N4O6/c1-15(2)34-19-12-20(29)28-11-10-26(9-8-18(28)22(19)24(32)33-3)21(30)13-27-14-25-17-7-5-4-6-16(17)23(27)31/h4-7,12,14-15H,8-11,13H2,1-3H3
• InChIKey: JCRFYSYCPSDTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-7-oxo-3-[2-(4-oxoquinazolin-3-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-7-oxo-3-[(4-oxo-3(4H)-quinazolinyl)acetyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 16.222755
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.16986217
• LogD (pH = 7.4): 0.17098697
• Log P: 0.17100133
• 摩尔折射率: 127.0154 cm^3
• 极化性: 46.476772 Å^3
• 极化表面积: 108.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.16
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 4