1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,2-dione

• ChemBase编号: 461570
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)C(=O)C)C3)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(=O)C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C24H24N2O5/c1-14-10-19(25-22-18(14)6-5-7-20(22)29-3)16-11-17-13-26(24(28)15(2)27)8-9-31-23(17)21(12-16)30-4/h5-7,10-12H,8-9,13H2,1-4H3
• InChIKey: VUFWBTUJCRKZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,2-dione
• IUPAC传统名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-dione
• 别名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-oxoacetone

理论计算性质

JChem

• Acid pKa: 18.756636
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4894254
• LogD (pH = 7.4): 3.4903576
• Log P: 3.4903696
• 摩尔折射率: 115.3652 cm^3
• 极化性: 46.965664 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.61
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4