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

• ChemBase编号: 441188
• 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)CCC(=O)NCC
• Canonical SMILES: CCNC(=O)CCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H23N3O3S/c1-2-22-19(26)7-8-24-9-10-27-20-15(13-24)11-14(12-17(20)25)21-23-16-5-3-4-6-18(16)28-21/h3-6,11-12,25H,2,7-10,13H2,1H3,(H,22,26)
• InChIKey: HDXQDKOSOFKFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-ethylpropanamide
• IUPAC传统名: 3-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylpropanamide
• 别名: 3-[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: 9.315639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3667097
• LogD (pH = 7.4): 2.7655525
• Log P: 2.9354148
• 摩尔折射率: 119.4996 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.71
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5