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

• ChemBase编号: 338210
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: N1(C(=O)CCc2cn(nc2)C)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C24H33N5O4/c1-3-32-24(31)28-10-8-27(9-11-28)17-19-4-6-22-21(14-19)18-29(12-13-33-22)23(30)7-5-20-15-25-26(2)16-20/h4,6,14-16H,3,5,7-13,17-18H2,1-2H3
• InChIKey: NBXUHXQVLHUBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[3-(1-methylpyrazol-4-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-({4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): 0.5354782
• LogD (pH = 7.4): 1.4666462
• Log P: 1.510619
• 摩尔折射率: 136.8286 cm^3
• 极化性: 48.144627 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.74
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 5