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

• ChemBase编号: 777480
• 分子式: C25H24N2O3S
• 平均质量: 432.53466
• 单一同位素质量: 432.15076364
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N2O3S/c1-16-11-17(7-8-22(16)29-2)14-27-9-10-30-24-19(15-27)12-18(13-21(24)28)25-26-20-5-3-4-6-23(20)31-25/h3-8,11-13,28H,9-10,14-15H2,1-2H3
• InChIKey: VUSFSVRNBQYDHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.313403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3600354
• LogD (pH = 7.4): 5.452241
• Log P: 5.5271006
• 摩尔折射率: 133.3651 cm^3
• 极化性: 49.2323 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: 5.48
• LOG S: -5.5
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3