7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 517733
• 分子式: C26H26N4O5
• 平均质量: 474.50844
• 单一同位素质量: 474.19031995
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)c1c[nH]nc1)C3)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1c[nH]nc1)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C26H26N4O5/c1-15-9-19(29-24-21(33-3)6-5-20(32-2)23(15)24)16-10-17-14-30(26(31)18-12-27-28-13-18)7-8-35-25(17)22(11-16)34-4/h5-6,9-13H,7-8,14H2,1-4H3,(H,27,28)
• InChIKey: OIHBXEZPBDVQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-(1H-pyrazol-4-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 9.959657
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1980088
• LogD (pH = 7.4): 3.2006023
• Log P: 3.201837
• 摩尔折射率: 130.8403 cm^3
• 极化性: 51.91568 Å^3
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.01
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 2