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

• ChemBase编号: 345938
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)Cn1nccc1)C3)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1cccn1)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C27H28N4O5/c1-17-12-20(29-26-22(34-3)7-6-21(33-2)25(17)26)18-13-19-15-30(24(32)16-31-9-5-8-28-31)10-11-36-27(19)23(14-18)35-4/h5-9,12-14H,10-11,15-16H2,1-4H3
• InChIKey: ZGHOGNOQYGKFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-(1H-pyrazol-1-ylacetyl)-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): 3.1420069
• LogD (pH = 7.4): 3.1458642
• Log P: 3.1459136
• 摩尔折射率: 144.8847 cm^3
• 极化性: 53.96978 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: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.63
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 3