1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 865375
• 分子式: C26H27NO3S
• 平均质量: 433.56248
• 单一同位素质量: 433.17116473
• SMILES: N1(C(=O)CSC)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: CSCC(=O)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C26H27NO3S/c1-31-18-24(28)27-14-15-30-23-13-12-21(16-22(23)17-27)26(29)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,25-26,29H,14-15,17-18H2,1H3
• InChIKey: GSXPJWVLLTTZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)ethanone
• 别名: 1-{4-[(methylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2,2-diphenylethanol

理论计算性质

JChem

• Acid pKa: 14.012892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2302437
• LogD (pH = 7.4): 4.2302437
• Log P: 4.2302437
• 摩尔折射率: 126.2666 cm^3
• 极化性: 49.005524 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.87
• LOG S: -5.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5