7-(1,3-benzothiazol-2-yl)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 767834
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H26N2O3S/c1-16-11-23(30-3)17(2)10-19(16)14-28-8-9-31-25-20(15-28)12-18(13-22(25)29)26-27-21-6-4-5-7-24(21)32-26/h4-7,10-13,29H,8-9,14-15H2,1-3H3
• InChIKey: YMBGERMXKSZYNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3144865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6303496
• LogD (pH = 7.4): 5.916383
• Log P: 6.040522
• 摩尔折射率: 138.4063 cm^3
• 极化性: 50.99833 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.93
• LOG S: -5.84
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3