1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 405037
• 分子式: C25H24N4O4S
• 平均质量: 476.54746
• 单一同位素质量: 476.15182627
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)Cn1nccc1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2)Cn1cccn1
• InChI: InChI=1S/C25H24N4O4S/c30-23(15-29-8-3-7-26-29)28-9-11-32-24-18(14-28)12-17(13-21(24)33-19-6-10-31-16-19)25-27-20-4-1-2-5-22(20)34-25/h1-5,7-8,12-13,19H,6,9-11,14-16H2
• InChIKey: WEAGDJMZJBFZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(1H-pyrazol-1-ylacetyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8230698
• LogD (pH = 7.4): 2.8233237
• Log P: 2.8233268
• 摩尔折射率: 148.014 cm^3
• 极化性: 50.66743 Å^3
• 极化表面积: 78.71 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: 7
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.45
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5