1-[9-hydroxy-7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 664312
• 分子式: C24H21NO3S2
• 平均质量: 435.55844
• 单一同位素质量: 435.09628554
• SMILES: S1c2c(Sc3c1cccc3)cccc2c1cc2c(c(c1)O)OCCN(C2)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc2c1Sc1ccccc1S2
• InChI: InChI=1S/C24H21NO3S2/c1-2-22(27)25-10-11-28-23-16(14-25)12-15(13-18(23)26)17-6-5-9-21-24(17)30-20-8-4-3-7-19(20)29-21/h3-9,12-13,26H,2,10-11,14H2,1H3
• InChIKey: USNIHILYFTZHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(thianthren-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-propionyl-7-(1-thianthrenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.260756
• LogD (pH = 7.4): 5.258127
• Log P: 5.26079
• 摩尔折射率: 124.4203 cm^3
• 极化性: 49.039764 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.27
• LOG S: -6.09
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1