1-(4-{[4-(2,8-dimethylquinoline-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 495226
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C28H32N4O3/c1-19-5-4-6-24-25(15-20(2)29-27(19)24)28(34)32-13-14-35-26-8-7-22(16-23(26)18-32)17-30-9-11-31(12-10-30)21(3)33/h4-8,15-16H,9-14,17-18H2,1-3H3
• InChIKey: QMHGOMZGMFHNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2,8-dimethylquinoline-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(2,8-dimethylquinoline-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(2,8-dimethyl-4-quinolinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3217908
• LogD (pH = 7.4): 2.4162884
• Log P: 2.4843721
• 摩尔折射率: 136.4546 cm^3
• 极化性: 53.267788 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.17
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3