1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 483404
• 分子式: C27H28N2O4S
• 平均质量: 476.58722
• 单一同位素质量: 476.17697839
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCCN(C(=O)CSc2ncccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C)CSc1ccccn1
• InChI: InChI=1S/C27H28N2O4S/c1-19-6-2-3-7-23(19)20-14-21-16-29(26(30)18-34-25-8-4-5-10-28-25)11-13-32-27(21)24(15-20)33-22-9-12-31-17-22/h2-8,10,14-15,22H,9,11-13,16-18H2,1H3
• InChIKey: WLHLFTKDNNZBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 7-(2-methylphenyl)-4-[(2-pyridinylthio)acetyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 18.719303
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0819383
• LogD (pH = 7.4): 4.0847497
• Log P: 4.084786
• 摩尔折射率: 134.1788 cm^3
• 极化性: 53.161205 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.24
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6