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

• ChemBase编号: 467480
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: N1(C(=O)c2ccncc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccncc1
• InChI: InChI=1S/C23H28N4O4/c1-2-30-23(29)26-11-9-25(10-12-26)16-18-3-4-21-20(15-18)17-27(13-14-31-21)22(28)19-5-7-24-8-6-19/h3-8,15H,2,9-14,16-17H2,1H3
• InChIKey: ANNWIPOHEUGRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(pyridine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(pyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-[(4-isonicotinoyl-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): 0.46255037
• LogD (pH = 7.4): 1.3963478
• Log P: 1.4403524
• 摩尔折射率: 117.1159 cm^3
• 极化性: 44.772026 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: 2.71
• LOG S: -3.07
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 3