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

• ChemBase编号: 316061
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(CO)CO
• Canonical SMILES: OCC(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)CO
• InChI: InChI=1S/C19H20N2O4S/c22-10-14(11-23)21-5-6-25-18-13(9-21)7-12(8-16(18)24)19-20-15-3-1-2-4-17(15)26-19/h1-4,7-8,14,22-24H,5-6,9-11H2
• InChIKey: ZSKWAPQSTPDADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,3-diol
• IUPAC传统名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,3-diol
• 别名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 9.312801
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.190919
• LogD (pH = 7.4): 2.0811543
• Log P: 2.1264403
• 摩尔折射率: 109.5029 cm^3
• 极化性: 40.257244 Å^3
• 极化表面积: 86.05 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: 6
• 质子供体: 3
• Log P: 3.44
• LOG S: -3.85
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 4