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

• ChemBase编号: 447077
• 分子式: C25H36N4O6
• 平均质量: 488.57654
• 单一同位素质量: 488.26348489
• SMILES: C1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)OCC)CC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C25H36N4O6/c1-3-34-25(32)27-8-6-26(7-9-27)16-19-4-5-22-20(14-19)17-29(11-13-35-22)24(31)21-15-23(30)28(18-21)10-12-33-2/h4-5,14,21H,3,6-13,15-18H2,1-2H3
• InChIKey: BOJUOTDKVTUUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(4-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.97209793
• LogD (pH = 7.4): -0.041032087
• Log P: 0.0029394326
• 摩尔折射率: 130.2426 cm^3
• 极化性: 50.403694 Å^3
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.93
• LOG S: -1.15
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 5