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

• ChemBase编号: 446039
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C(=O)CCC)C2
• Canonical SMILES: CCCC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N2O4S/c1-2-5-16(24)21(26)23-8-9-27-19-14(12-23)10-13(11-17(19)25)20-22-15-6-3-4-7-18(15)28-20/h3-4,6-7,10-11,25H,2,5,8-9,12H2,1H3
• InChIKey: FSIBDNZJBWCDFU-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]pentane-1,2-dione
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentane-1,2-dione
• 别名: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 9.310657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.107884
• LogD (pH = 7.4): 4.1028304
• Log P: 4.1080956
• 摩尔折射率: 116.0932 cm^3
• 极化性: 42.457245 Å^3
• 极化表面积: 79.73 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: 2.9
• LOG S: -4.57
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4