1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 739411
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C2CN(C(=O)CN3Cc4c(OCC3)cccc4)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-2-24-11-9-22-21(24)18-7-5-10-25(15-18)20(26)16-23-12-13-27-19-8-4-3-6-17(19)14-23/h3-4,6,8-9,11,18H,2,5,7,10,12-16H2,1H3
• InChIKey: SYCBBRILWNEIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 4-{2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.025598817
• LogD (pH = 7.4): 1.6300118
• Log P: 1.7145276
• 摩尔折射率: 105.4781 cm^3
• 极化性: 40.70332 Å^3
• 极化表面积: 50.6 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: 2.27
• LOG S: -3.83
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4