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

• ChemBase编号: 320687
• 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)C(N(C)C)C)C2
• Canonical SMILES: CN(C(C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C21H23N3O3S/c1-13(23(2)3)21(26)24-8-9-27-19-15(12-24)10-14(11-17(19)25)20-22-16-6-4-5-7-18(16)28-20/h4-7,10-11,13,25H,8-9,12H2,1-3H3
• InChIKey: MBLLWFXSUWIWNW-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)propan-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)propan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[2-(dimethylamino)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.324056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8535064
• LogD (pH = 7.4): 2.5801995
• Log P: 2.9363976
• 摩尔折射率: 119.4422 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.95
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3