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

• ChemBase编号: 350180
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C27H30N4O5/c1-2-34-27(33)30-12-10-29(11-13-30)18-20-8-9-24-22(16-20)19-31(14-15-35-24)26(32)23-17-25(36-28-23)21-6-4-3-5-7-21/h3-9,16-17H,2,10-15,18-19H2,1H3
• InChIKey: IQLKARNLGKSNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(5-phenyl-1,2-oxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(5-phenyl-1,2-oxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-({4-[(5-phenyl-3-isoxazolyl)carbonyl]-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): 2.0006297
• LogD (pH = 7.4): 2.9316778
• Log P: 2.9756472
• 摩尔折射率: 135.3565 cm^3
• 极化性: 52.603954 Å^3
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.04
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 4