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

• ChemBase编号: 350501
• 分子式: C32H31N3O6
• 平均质量: 553.60504
• 单一同位素质量: 553.22128573
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)CC1NC(=O)c4c1cccc4)C3)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1NC(=O)c2c1cccc2)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C32H31N3O6/c1-18-13-23(33-30-26(39-3)10-9-25(38-2)29(18)30)19-14-20-17-35(11-12-41-31(20)27(15-19)40-4)28(36)16-24-21-7-5-6-8-22(21)32(37)34-24/h5-10,13-15,24H,11-12,16-17H2,1-4H3,(H,34,37)
• InChIKey: GCUPMUMAROZWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.241418
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8365824
• LogD (pH = 7.4): 3.840329
• Log P: 3.8403769
• 摩尔折射率: 152.8806 cm^3
• 极化性: 61.102913 Å^3
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.07
• LOG S: -6.2
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 3