2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 565395
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H17N3O3S/c19-16(23)10-21-5-6-24-17-12(9-21)7-11(8-14(17)22)18-20-13-3-1-2-4-15(13)25-18/h1-4,7-8,22H,5-6,9-10H2,(H2,19,23)
• InChIKey: ZBVRBZKRPYJTGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3120985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9601823
• LogD (pH = 7.4): 2.1102736
• Log P: 2.117918
• 摩尔折射率: 105.1549 cm^3
• 极化性: 38.38484 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.77
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3