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

• ChemBase编号: 823077
• 分子式: C21H16ClFN2O3
• 平均质量: 398.8147432
• 单一同位素质量: 398.08334828
• SMILES: N1(C(=O)c2cc(F)cnc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cncc(c1)F
• InChI: InChI=1S/C21H16ClFN2O3/c22-17-3-1-2-13(7-17)14-6-16-12-25(4-5-28-20(16)19(26)9-14)21(27)15-8-18(23)11-24-10-15/h1-3,6-11,26H,4-5,12H2
• InChIKey: HHVQJWBIVMMXBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5392005
• LogD (pH = 7.4): 3.5367777
• Log P: 3.5392494
• 摩尔折射率: 104.018 cm^3
• 极化性: 40.411324 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.05
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2