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

• ChemBase编号: 570386
• 分子式: C21H16ClFN2O3
• 平均质量: 398.8147432
• 单一同位素质量: 398.08334828
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)c1c(F)cncc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccncc1F
• InChI: InChI=1S/C21H16ClFN2O3/c22-16-3-1-2-13(9-16)14-8-15-12-25(6-7-28-20(15)19(26)10-14)21(27)17-4-5-24-11-18(17)23/h1-5,8-11,26H,6-7,12H2
• InChIKey: HTRRCKFMDXAWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(3-fluoropyridine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(3-fluoropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(3-fluoroisonicotinoyl)-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): 3.5391903
• LogD (pH = 7.4): 3.5367777
• Log P: 3.5392494
• 摩尔折射率: 104.018 cm^3
• 极化性: 40.41164 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: 1.55
• LOG S: -3.43
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2