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

• ChemBase编号: 705994
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)CN(C)C)C2
• Canonical SMILES: CN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H21N3O3S/c1-22(2)12-18(25)23-7-8-26-19-14(11-23)9-13(10-16(19)24)20-21-15-5-3-4-6-17(15)27-20/h3-6,9-10,24H,7-8,11-12H2,1-2H3
• InChIKey: YZAOYZWNOXALFS-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-(dimethylamino)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-(dimethylamino)ethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(dimethylamino)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.31734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57549757
• LogD (pH = 7.4): 2.2071526
• Log P: 2.4259539
• 摩尔折射率: 114.9483 cm^3
• 极化性: 42.068733 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 2.99
• LOG S: -4.55
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3