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

• ChemBase编号: 586751
• 分子式: C19H16ClF2NO3
• 平均质量: 379.7850464
• 单一同位素质量: 379.0786775
• SMILES: C1(C(C1)(F)F)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CC1(F)F
• InChI: InChI=1S/C19H16ClF2NO3/c20-14-3-1-2-11(7-14)12-6-13-10-23(18(25)15-9-19(15,21)22)4-5-26-17(13)16(24)8-12/h1-3,6-8,15,24H,4-5,9-10H2
• InChIKey: OULJWUZFCQJXLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4112756
• LogD (pH = 7.4): 3.4088352
• Log P: 3.4113069
• 摩尔折射率: 93.0186 cm^3
• 极化性: 36.516945 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: 2.13
• LOG S: -3.79
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2