7-(5-methylthiophen-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 634609
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: c1(c2c(ncn1)[nH]cc2)N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H18N4O2S/c1-12-2-3-17(27-12)13-8-14-10-24(6-7-26-18(14)16(25)9-13)20-15-4-5-21-19(15)22-11-23-20/h2-5,8-9,11,25H,6-7,10H2,1H3,(H,21,22,23)
• InChIKey: FUEUFLFUAGGIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.522913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.909591
• LogD (pH = 7.4): 4.197819
• Log P: 4.380407
• 摩尔折射率: 106.6736 cm^3
• 极化性: 41.24506 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.59
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 2