(3E)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-3-en-1-one

• ChemBase编号: 525835
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N2O3S/c1-2-3-8-19(25)23-9-10-26-20-15(13-23)11-14(12-17(20)24)21-22-16-6-4-5-7-18(16)27-21/h2-7,11-12,24H,8-10,13H2,1H3/b3-2+
• InChIKey: IIECKECOUJWSFX-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-3-en-1-one
• IUPAC传统名: (3E)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-3-en-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(3E)-pent-3-enoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.310693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9013114
• LogD (pH = 7.4): 3.8962579
• Log P: 3.901523
• 摩尔折射率: 116.4648 cm^3
• 极化性: 42.14535 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.66
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3