7-(1,3-benzothiazol-2-yl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 356877
• 分子式: C26H24N2O3S
• 平均质量: 444.54536
• 单一同位素质量: 444.15076364
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H24N2O3S/c1-2-12-30-23-9-5-3-7-18(23)16-28-11-13-31-25-20(17-28)14-19(15-22(25)29)26-27-21-8-4-6-10-24(21)32-26/h2-10,14-15,29H,1,11-13,16-17H2
• InChIKey: JTYCFGZJWAEJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[2-(allyloxy)benzyl]-7-(1,3-benzothiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.312785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8211946
• LogD (pH = 7.4): 5.700806
• Log P: 5.744929
• 摩尔折射率: 137.4866 cm^3
• 极化性: 50.918674 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.76
• LOG S: -5.36
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6