7-(1,3-benzothiazol-2-yl)-4-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 485634
• 分子式: C21H18N4O2S
• 平均质量: 390.45822
• 单一同位素质量: 390.11504684
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(c1nnc(cc1)C)C2
• Canonical SMILES: Cc1ccc(nn1)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18N4O2S/c1-13-6-7-19(24-23-13)25-8-9-27-20-15(12-25)10-14(11-17(20)26)21-22-16-4-2-3-5-18(16)28-21/h2-7,10-11,26H,8-9,12H2,1H3
• InChIKey: GSQJHVKUTFINFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.310821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8367004
• LogD (pH = 7.4): 3.860736
• Log P: 3.8663828
• 摩尔折射率: 120.358 cm^3
• 极化性: 42.681866 Å^3
• 极化表面积: 71.37 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.98
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2