1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 562458
• 分子式: C29H32N4O5
• 平均质量: 516.58818
• 单一同位素质量: 516.23727014
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c3nc4c(c(c3)C)cc(cc4OC)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(cc1C)C)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C29H32N4O5/c1-17-9-24(30-28-23(17)13-22(35-4)14-25(28)36-5)20-11-21-15-32(7-8-38-29(21)26(12-20)37-6)27(34)16-33-19(3)10-18(2)31-33/h9-14H,7-8,15-16H2,1-6H3
• InChIKey: MHFHVIGOUTWDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4732149
• LogD (pH = 7.4): 3.4767992
• Log P: 3.476845
• 摩尔折射率: 154.6259 cm^3
• 极化性: 57.490715 Å^3
• 极化表面积: 87.94 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: 8
• 质子供体: 0
• Log P: 5.1
• LOG S: -6.07
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 3