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

• ChemBase编号: 403234
• 分子式: C27H25N3O4S2
• 平均质量: 519.6351
• 单一同位素质量: 519.1286483
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)CSc1ncccc1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2)CSc1ccccn1
• InChI: InChI=1S/C27H25N3O4S2/c31-25(17-35-24-7-3-4-9-28-24)30-10-12-33-26-19(15-30)13-18(14-22(26)34-20-8-11-32-16-20)27-29-21-5-1-2-6-23(21)36-27/h1-7,9,13-14,20H,8,10-12,15-17H2
• InChIKey: ZORTVBDWBKPHTO-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-(pyridin-2-ylsulfanyl)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-(pyridin-2-ylsulfanyl)ethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(2-pyridinylthio)acetyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 18.719303
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0861435
• LogD (pH = 7.4): 4.0890975
• Log P: 4.089135
• 摩尔折射率: 150.1737 cm^3
• 极化性: 56.01858 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.71
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6