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

• ChemBase编号: 558796
• 分子式: C25H22N2O4S
• 平均质量: 446.51818
• 单一同位素质量: 446.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H22N2O4S/c1-30-25(29)17-8-6-16(7-9-17)14-27-10-11-31-23-19(15-27)12-18(13-21(23)28)24-26-20-4-2-3-5-22(20)32-24/h2-9,12-13,28H,10-11,14-15H2,1H3
• InChIKey: KRHVUGHYAUOQDI-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]methyl}benzoate
• IUPAC传统名: methyl 4-{[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoate
• 别名: methyl 4-{[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.312855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2159886
• LogD (pH = 7.4): 5.127156
• Log P: 5.174827
• 摩尔折射率: 133.886 cm^3
• 极化性: 49.349747 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.04
• LOG S: -5.57
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4