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

• ChemBase编号: 641969
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N4O2S/c1-24-11-14(10-22-24)12-25-6-7-27-20-16(13-25)8-15(9-18(20)26)21-23-17-4-2-3-5-19(17)28-21/h2-5,8-11,26H,6-7,12-13H2,1H3
• InChIKey: AYDZSGMDSCCOED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8921106
• LogD (pH = 7.4): 3.5720174
• Log P: 3.5992105
• 摩尔折射率: 130.7641 cm^3
• 极化性: 43.500008 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.47
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3