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

• ChemBase编号: 540615
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)c2cc3c(N(CCC3)C)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C27H34N4O3/c1-20(32)30-12-10-29(11-13-30)18-21-5-8-26-24(16-21)19-31(14-15-34-26)27(33)23-6-7-25-22(17-23)4-3-9-28(25)2/h5-8,16-17H,3-4,9-15,18-19H2,1-2H3
• InChIKey: PYMRYRRHGOIGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-methyl-1,2,3,4-tetrahydroquinoline-6-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-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(1-methyl-1,2,3,4-tetrahydro-6-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): 1.1109378
• LogD (pH = 7.4): 2.2063317
• Log P: 2.274427
• 摩尔折射率: 135.2398 cm^3
• 极化性: 50.813942 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.92
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3