methyl 7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate

• ChemBase编号: 742288
• 分子式: C18H16N2O4S
• 平均质量: 356.39564
• 单一同位素质量: 356.083078
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H16N2O4S/c1-23-18(22)20-6-7-24-16-12(10-20)8-11(9-14(16)21)17-19-13-4-2-3-5-15(13)25-17/h2-5,8-9,21H,6-7,10H2,1H3
• InChIKey: WGJGKLRJEQJTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC传统名: methyl 7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• 别名: methyl 7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

理论计算性质

JChem

• Acid pKa: 9.310457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.292851
• LogD (pH = 7.4): 3.2877948
• Log P: 3.2930627
• 摩尔折射率: 103.1429 cm^3
• 极化性: 37.555244 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.4
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2