7-(1,3-benzothiazol-2-yl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 622849
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: c1(nc(on1)C)N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)O)OCC1
• Canonical SMILES: Cc1onc(n1)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H16N4O3S/c1-11-20-19(22-26-11)23-6-7-25-17-13(10-23)8-12(9-15(17)24)18-21-14-4-2-3-5-16(14)27-18/h2-5,8-9,24H,6-7,10H2,1H3
• InChIKey: PUNLUCUEVBIXOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.310665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8176608
• LogD (pH = 7.4): 3.8126085
• Log P: 3.817874
• 摩尔折射率: 112.7494 cm^3
• 极化性: 39.575264 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.15
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 2