ethyl 4-{[4-(quinoline-6-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 344373
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C27H30N4O4/c1-2-34-27(33)30-12-10-29(11-13-30)18-20-5-8-25-23(16-20)19-31(14-15-35-25)26(32)22-6-7-24-21(17-22)4-3-9-28-24/h3-9,16-17H,2,10-15,18-19H2,1H3
• InChIKey: NZBIUANSSZLAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(quinoline-6-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(quinoline-6-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(6-quinolinylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8274341
• LogD (pH = 7.4): 2.7715409
• Log P: 2.8156796
• 摩尔折射率: 133.1941 cm^3
• 极化性: 52.262558 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.67
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 3