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

• ChemBase编号: 457127
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: n1(nc(cc1)C)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C23H31N5O4/c1-3-31-23(30)26-10-8-25(9-11-26)15-19-4-5-21-20(14-19)16-27(12-13-32-21)22(29)17-28-7-6-18(2)24-28/h4-7,14H,3,8-13,15-17H2,1-2H3
• InChIKey: MSTSVRJPZHSIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[2-(3-methylpyrazol-1-yl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-({4-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): 0.061733868
• LogD (pH = 7.4): 0.993673
• Log P: 1.0376556
• 摩尔折射率: 131.5961 cm^3
• 极化性: 46.309834 Å^3
• 极化表面积: 80.14 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: 2.58
• LOG S: -3.35
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 4