1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[ethyl(methyl)amino]ethan-1-one

• ChemBase编号: 559827
• 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(C(=O)CN(CC)C)C2
• Canonical SMILES: CCN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H23N3O3S/c1-3-23(2)13-19(26)24-8-9-27-20-15(12-24)10-14(11-17(20)25)21-22-16-6-4-5-7-18(16)28-21/h4-7,10-11,25H,3,8-9,12-13H2,1-2H3
• InChIKey: HNGMKOCNCUDQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[ethyl(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[ethyl(methyl)amino]ethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-4-{[ethyl(methyl)amino]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.323233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66778636
• LogD (pH = 7.4): 2.3881285
• Log P: 2.7260368
• 摩尔折射率: 119.6969 cm^3
• 极化性: 43.91129 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 3.53
• LOG S: -5.11
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4