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

• ChemBase编号: 851766
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c(n(nc1)C)C)CN1Cc2c(c(cc(c3nc4c(c(c3)C)cc(cc4OC)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cnn(c1C)C)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C28H32N4O4/c1-17-9-24(30-27-23(17)12-22(33-4)13-25(27)34-5)19-10-20-15-32(16-21-14-29-31(3)18(21)2)7-8-36-28(20)26(11-19)35-6/h9-14H,7-8,15-16H2,1-6H3
• InChIKey: WTFQSVUAWBRWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): 2.6848195
• LogD (pH = 7.4): 4.0306396
• Log P: 4.168479
• 摩尔折射率: 150.8769 cm^3
• 极化性: 55.98388 Å^3
• 极化表面积: 70.87 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: 4.9
• LOG S: -5.24
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 3