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

• ChemBase编号: 584490
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: C1(C(C1)(C)C)C(=O)N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)C1CC1(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N2O3S/c1-22(2)11-15(22)21(26)24-7-8-27-19-14(12-24)9-13(10-17(19)25)20-23-16-5-3-4-6-18(16)28-20/h3-6,9-10,15,25H,7-8,11-12H2,1-2H3
• InChIKey: MNUABFYTRZDTJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.310693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.040422
• LogD (pH = 7.4): 4.035369
• Log P: 4.040634
• 摩尔折射率: 117.9422 cm^3
• 极化性: 43.49725 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 4.35
• LOG S: -5.79
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2