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

• ChemBase编号: 447536
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C25H32N4O5/c1-2-32-25(31)28-11-9-27(10-12-28)16-18-7-8-21-19(15-18)17-29(13-14-33-21)24(30)23-20-5-3-4-6-22(20)34-26-23/h7-8,15H,2-6,9-14,16-17H2,1H3
• InChIKey: SGTZRYKOCPGCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 1.6497511
• LogD (pH = 7.4): 2.580799
• Log P: 2.6247685
• 摩尔折射率: 127.8565 cm^3
• 极化性: 48.184166 Å^3
• 极化表面积: 88.35 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: 7
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.33
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 3