2,2-diphenyl-1-[4-(1,2,5-thiadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase编号: 572621
• 分子式: C26H23N3O3S
• 平均质量: 457.54412
• 单一同位素质量: 457.14601261
• SMILES: N1(C(=O)c2nsnc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1nsnc1
• InChI: InChI=1S/C26H23N3O3S/c30-25(24(18-7-3-1-4-8-18)19-9-5-2-6-10-19)20-11-12-23-21(15-20)17-29(13-14-32-23)26(31)22-16-27-33-28-22/h1-12,15-16,24-25,30H,13-14,17H2
• InChIKey: YUNKNFFGLCSMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-[4-(1,2,5-thiadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC传统名: 2,2-diphenyl-1-[4-(1,2,5-thiadiazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• 别名: 2,2-diphenyl-1-[4-(1,2,5-thiadiazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.012885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2391453
• LogD (pH = 7.4): 4.2391453
• Log P: 4.2391458
• 摩尔折射率: 128.8611 cm^3
• 极化性: 48.585022 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.03
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5