3-{[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 727104
• 分子式: C32H30N2O6
• 平均质量: 538.5904
• 单一同位素质量: 538.21038669
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1Cc2c(c(cc(c3nc4c(c(c3)C)c(ccc4OC)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1coc2c(c1=O)cccc2)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C32H30N2O6/c1-19-13-24(33-30-27(37-3)10-9-26(36-2)29(19)30)20-14-21-16-34(11-12-39-32(21)28(15-20)38-4)17-22-18-40-25-8-6-5-7-23(25)31(22)35/h5-10,13-15,18H,11-12,16-17H2,1-4H3
• InChIKey: FFBXTZPBQRRDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}chromen-4-one
• 别名: 3-{[7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.5566773
• LogD (pH = 7.4): 5.105224
• Log P: 5.1194215
• 摩尔折射率: 151.3698 cm^3
• 极化性: 60.939392 Å^3

Provided by Chembridge

• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 8
• 质子供体: 0
• Log P: 5.8
• LOG S: -5.04