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

• ChemBase编号: 449549
• 分子式: C24H24N2O3S
• 平均质量: 420.52396
• 单一同位素质量: 420.15076364
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)OC)OCCN(C(=O)CSc2ncccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CSc1ccccn1)c1ccc(cc1)C
• InChI: InChI=1S/C24H24N2O3S/c1-17-6-8-18(9-7-17)19-13-20-15-26(11-12-29-24(20)21(14-19)28-2)23(27)16-30-22-5-3-4-10-25-22/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: RMOSCZRAOPQNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.719303
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.180712
• LogD (pH = 7.4): 4.183523
• Log P: 4.1835594
• 摩尔折射率: 120.5687 cm^3
• 极化性: 47.683884 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.46
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4