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

• ChemBase编号: 357155
• 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(c1nc(ncc1)C)C2
• Canonical SMILES: Cc1nccc(n1)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18N4O2S/c1-13-22-7-6-19(23-13)25-8-9-27-20-15(12-25)10-14(11-17(20)26)21-24-16-4-2-3-5-18(16)28-21/h2-7,10-11,26H,8-9,12H2,1H3
• InChIKey: ODMPYLIEVVKKDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.311207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7993689
• LogD (pH = 7.4): 4.569189
• Log P: 4.604714
• 摩尔折射率: 119.3488 cm^3
• 极化性: 42.67332 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: 3.55
• LOG S: -5.08
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2