1-[7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 565245
• 分子式: C30H29FN2O5
• 平均质量: 516.5600632
• 单一同位素质量: 516.20605026
• SMILES: c12c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)F)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C30H29FN2O5/c1-18-11-24(32-25-16-27(36-3)26(35-2)15-23(18)25)20-13-21-17-33(9-10-38-30(21)28(14-20)37-4)29(34)12-19-5-7-22(31)8-6-19/h5-8,11,13-16H,9-10,12,17H2,1-4H3
• InChIKey: MLIYHTIUSNKUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
• 别名: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-4-[(4-fluorophenyl)acetyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8727016
• LogD (pH = 7.4): 5.0182953
• Log P: 5.02052
• 摩尔折射率: 141.4207 cm^3
• 极化性: 56.79985 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 5.31
• LOG S: -6.2
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 3