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

• ChemBase编号: 502706
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N2O4S/c1-26-19(25)7-4-8-23-9-10-27-20-15(13-23)11-14(12-17(20)24)21-22-16-5-2-3-6-18(16)28-21/h2-3,5-6,11-12,24H,4,7-10,13H2,1H3
• InChIKey: REEXUQOTWYVMOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.313167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.519831
• LogD (pH = 7.4): 3.5347917
• Log P: 3.5964286
• 摩尔折射率: 117.5562 cm^3
• 极化性: 43.466183 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.45
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6