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

• ChemBase编号: 465599
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: N1(C(=O)c2nsnc2)Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)c1nsnc1)CCc1ccccc1
• InChI: InChI=1S/C21H21N3O3S/c25-19(8-6-15-4-2-1-3-5-15)16-7-9-20-17(12-16)14-24(10-11-27-20)21(26)18-13-22-28-23-18/h1-5,7,9,12-13,19,25H,6,8,10-11,14H2
• InChIKey: NPTAMBGPGQJHEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1849375
• LogD (pH = 7.4): 3.1849375
• Log P: 3.1849375
• 摩尔折射率: 108.8955 cm^3
• 极化性: 40.859562 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: 3.15
• LOG S: -4.8
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5