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

• ChemBase编号: 431774
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c12c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCCN(C1)C(=O)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H26N2O5/c1-14-8-19(25-20-12-22(29-4)21(28-3)11-18(14)20)16-9-17-13-26(15(2)27)6-7-31-24(17)23(10-16)30-5/h8-12H,6-7,13H2,1-5H3
• InChIKey: WPDLJHQPUXNXEX-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]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]ethanone
• 别名: 4-acetyl-7-(6,7-dimethoxy-4-methylquinolin-2-yl)-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): 2.8956597
• LogD (pH = 7.4): 3.0412533
• Log P: 3.0434787
• 摩尔折射率: 116.4824 cm^3
• 极化性: 47.564434 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.0
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 4