ethyl 4-({4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate

• ChemBase编号: 351380
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)OCC)CC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C27H33N3O6/c1-4-34-26(32)29-13-11-28(12-14-29)18-20-5-7-23-21(17-20)19-30(15-16-35-23)25(31)24-8-6-22(36-24)9-10-27(2,3)33/h5-8,17,33H,4,11-16,18-19H2,1-3H3
• InChIKey: JIRIOKJMFOAWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-({4-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.583846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0669017
• LogD (pH = 7.4): 1.997949
• Log P: 2.0419185
• 摩尔折射率: 133.046 cm^3
• 极化性: 51.295803 Å^3
• 极化表面积: 95.69 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: 1
• Log P: 2.51
• LOG S: -4.39
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 5