1-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 330988
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)CSc2ncccc2)Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)C(=O)CSc1ccccn1
• InChI: InChI=1S/C20H24N2O2S/c1-2-3-9-17-14-22(13-16-8-4-5-10-18(16)24-17)20(23)15-25-19-11-6-7-12-21-19/h4-8,10-12,17H,2-3,9,13-15H2,1H3
• InChIKey: ZZTSVLAARLUHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 2-butyl-4-[(2-pyridinylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 18.716368
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0059714
• LogD (pH = 7.4): 4.008783
• Log P: 4.0088186
• 摩尔折射率: 102.0729 cm^3
• 极化性: 39.81246 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.44
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4