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

• ChemBase编号: 339605
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(=O)C#Cc2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C26H29N3O4/c1-2-32-26(31)28-14-12-27(13-15-28)19-22-8-10-24-23(18-22)20-29(16-17-33-24)25(30)11-9-21-6-4-3-5-7-21/h3-8,10,18H,2,12-17,19-20H2,1H3
• InChIKey: SPXPLSILCJEHFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2044163
• LogD (pH = 7.4): 3.1354344
• Log P: 3.1794
• 摩尔折射率: 124.4069 cm^3
• 极化性: 48.44556 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.41
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4