ethyl 4-[7-(1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

• ChemBase编号: 655236
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C1(=Cc2c(C1)cccc2)c1cc2CN(C3CCN(C(=O)OCC)CC3)CCOc2cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2
• InChI: InChI=1S/C26H30N2O3/c1-2-30-26(29)27-11-9-24(10-12-27)28-13-14-31-25-8-7-21(17-23(25)18-28)22-15-19-5-3-4-6-20(19)16-22/h3-8,15,17,24H,2,9-14,16,18H2,1H3
• InChIKey: GDLPMBKGCOIZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-(1H-inden-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-(1H-inden-2-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.565372
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.099255
• LogD (pH = 7.4): 3.7232757
• Log P: 4.0596085
• 摩尔折射率: 123.5642 cm^3
• 极化性: 47.523293 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -6.42
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2