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

• ChemBase编号: 489558
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H18N2O4S/c22-15-10-12(19-20-14-3-1-2-4-16(14)26-19)9-13-11-21(6-5-17(23)24)7-8-25-18(13)15/h1-4,9-10,22H,5-8,11H2,(H,23,24)
• InChIKey: QTDBBEALWMGAHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5355735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.569663
• LogD (pH = 7.4): 0.24053082
• Log P: 0.56595886
• 摩尔折射率: 108.0321 cm^3
• 极化性: 39.530216 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 3.29
• LOG S: -6.78
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4