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

• ChemBase编号: 498650
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C27H33N3O4/c1-2-33-27(32)29-12-10-28(11-13-29)18-20-8-9-25-22(16-20)19-30(14-15-34-25)26(31)24-17-23(24)21-6-4-3-5-7-21/h3-9,16,23-24H,2,10-15,17-19H2,1H3/t23-,24+/m0/s1
• InChIKey: KMADZGJFGIQPTQ-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(4-{[(1R*,2R*)-2-phenylcyclopropyl]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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0294323
• LogD (pH = 7.4): 2.9604983
• Log P: 3.0044699
• 摩尔折射率: 130.6451 cm^3
• 极化性: 50.66439 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: 3.5
• LOG S: -4.78
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4