1-{6-azabicyclo[3.2.1]octan-6-yl}-2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 339068
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CN2Cc3c(OC(C2)CCCC)cccc3)C2CC(C1)CCC2
• Canonical SMILES: CCCCC1CN(CC(=O)N2CC3CC2CCC3)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H32N2O2/c1-2-3-10-20-15-23(14-18-8-4-5-11-21(18)26-20)16-22(25)24-13-17-7-6-9-19(24)12-17/h4-5,8,11,17,19-20H,2-3,6-7,9-10,12-16H2,1H3
• InChIKey: LVPBOGRQFXLYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-azabicyclo[3.2.1]octan-6-yl}-2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-{6-azabicyclo[3.2.1]octan-6-yl}-2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1716728
• LogD (pH = 7.4): 3.6014385
• Log P: 3.7782156
• 摩尔折射率: 104.0931 cm^3
• 极化性: 41.018806 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3