1-(4-{[4-(2,6-dimethylquinoline-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 463692
• 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)ccc(c2)C)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H32N4O3/c1-19-4-6-26-24(14-19)25(15-20(2)29-26)28(34)32-12-13-35-27-7-5-22(16-23(27)18-32)17-30-8-10-31(11-9-30)21(3)33/h4-7,14-16H,8-13,17-18H2,1-3H3
• InChIKey: VZVUWODWOPZJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2,6-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-(2,6-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-[(2,6-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): 1.3205627
• LogD (pH = 7.4): 2.4162729
• Log P: 2.4843721
• 摩尔折射率: 136.4546 cm^3
• 极化性: 53.266315 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: -3.23
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3