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

• ChemBase编号: 755368
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N4O2S/c1-2-16-11-17(25-24-16)13-26-7-8-28-21-15(12-26)9-14(10-19(21)27)22-23-18-5-3-4-6-20(18)29-22/h3-6,9-11,27H,2,7-8,12-13H2,1H3,(H,24,25)
• InChIKey: OSQIMCBLUPXECT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8599842
• LogD (pH = 7.4): 4.214951
• Log P: 4.2274413
• 摩尔折射率: 124.644 cm^3
• 极化性: 45.344517 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.97
• LOG S: -4.54
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4