4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 620853
• 分子式: C27H25N3O2S2
• 平均质量: 487.6363
• 单一同位素质量: 487.13881906
• SMILES: c1(c(n(nc1)C)C)CN1Cc2c(c(cc(c3c4Sc5c(Sc4ccc3)cccc5)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cnn(c1C)C)c1cccc2c1Sc1ccccc1S2
• InChI: InChI=1S/C27H25N3O2S2/c1-17-20(14-28-29(17)2)16-30-10-11-32-26-19(15-30)12-18(13-22(26)31)21-6-5-9-25-27(21)34-24-8-4-3-7-23(24)33-25/h3-9,12-14,31H,10-11,15-16H2,1-2H3
• InChIKey: VRVOUWGXXTYFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(thianthren-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(1-thianthrenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.610468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3590555
• LogD (pH = 7.4): 5.5834775
• Log P: 5.685254
• 摩尔折射率: 154.1879 cm^3
• 极化性: 55.612827 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.86
• LOG S: -6.86
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3