7-(1,3-benzothiazol-2-yl)-4-(4-methyl-1H-imidazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 741396
• 分子式: C21H18N4O3S
• 平均质量: 406.45762
• 单一同位素质量: 406.10996146
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4nc5c(s4)cccc5)c3)O)OCC2)c(nc[nH]1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1[nH]cnc1C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18N4O3S/c1-12-18(23-11-22-12)21(27)25-6-7-28-19-14(10-25)8-13(9-16(19)26)20-24-15-4-2-3-5-17(15)29-20/h2-5,8-9,11,26H,6-7,10H2,1H3,(H,22,23)
• InChIKey: CVIKRDMRMJXILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(4-methyl-1H-imidazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(5-methyl-3H-imidazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.299963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3304982
• LogD (pH = 7.4): 2.4534905
• Log P: 2.4608474
• 摩尔折射率: 119.6136 cm^3
• 极化性: 42.984596 Å^3
• 极化表面积: 91.34 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: 2
• Log P: 2.68
• LOG S: -4.45
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2