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

• ChemBase编号: 744288
• 分子式: C18H15N3O4S
• 平均质量: 369.3944
• 单一同位素质量: 369.07832698
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C(=O)N)C2
• Canonical SMILES: NC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H15N3O4S/c19-16(23)18(24)21-5-6-25-15-11(9-21)7-10(8-13(15)22)17-20-12-3-1-2-4-14(12)26-17/h1-4,7-8,22H,5-6,9H2,(H2,19,23)
• InChIKey: ZVZOLLUOAYKSSR-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]-2-oxoacetamide
• IUPAC传统名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
• 别名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.310625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8262115
• LogD (pH = 7.4): 1.8211578
• Log P: 1.8264232
• 摩尔折射率: 105.1364 cm^3
• 极化性: 38.083096 Å^3
• 极化表面积: 105.75 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: 1.33
• LOG S: -3.03
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 2