7-(1-benzothiophen-3-yl)-4-(2,2-difluorocyclopropanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 673132
• 分子式: C21H17F2NO3S
• 平均质量: 401.4263864
• 单一同位素质量: 401.08972085
• SMILES: C1(C(C1)(F)F)C(=O)N1Cc2c(c(cc(c3csc4c3cccc4)c2)O)OCC1
• Canonical SMILES: O=C(C1CC1(F)F)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H17F2NO3S/c22-21(23)9-16(21)20(26)24-5-6-27-19-13(10-24)7-12(8-17(19)25)15-11-28-18-4-2-1-3-14(15)18/h1-4,7-8,11,16,25H,5-6,9-10H2
• InChIKey: NXCZMPDSJBWGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(2,2-difluorocyclopropanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(2,2-difluorocyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-[(2,2-difluorocyclopropyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.597922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6832526
• LogD (pH = 7.4): 3.6805613
• Log P: 3.683287
• 摩尔折射率: 101.5539 cm^3
• 极化性: 40.747353 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2