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

• ChemBase编号: 334314
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H23N3O3S/c1-3-22-20(26)13(2)24-8-9-27-19-15(12-24)10-14(11-17(19)25)21-23-16-6-4-5-7-18(16)28-21/h4-7,10-11,13,25H,3,8-9,12H2,1-2H3,(H,22,26)
• InChIKey: XPSYUDXEZUUPRH-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]-N-ethylpropanamide
• IUPAC传统名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylpropanamide
• 别名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-ethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.312175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8723752
• LogD (pH = 7.4): 3.253854
• Log P: 3.2671661
• 摩尔折射率: 119.2941 cm^3
• 极化性: 43.91135 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.9
• LOG S: -5.43
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4