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

• ChemBase编号: 526657
• 分子式: C20H19N3O4S
• 平均质量: 397.44756
• 单一同位素质量: 397.1096271
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)CNC(=O)C)C2
• Canonical SMILES: CC(=O)NCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H19N3O4S/c1-12(24)21-10-18(26)23-6-7-27-19-14(11-23)8-13(9-16(19)25)20-22-15-4-2-3-5-17(15)28-20/h2-5,8-9,25H,6-7,10-11H2,1H3,(H,21,24)
• InChIKey: KATBOZZSUOCFOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.310515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5682766
• LogD (pH = 7.4): 1.5632213
• Log P: 1.5684884
• 摩尔折射率: 114.3228 cm^3
• 极化性: 41.75895 Å^3
• 极化表面积: 91.76 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: 2.27
• LOG S: -4.04
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3