7-(3-chlorophenyl)-4-(6-methylpyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 478620
• 分子式: C22H19ClN2O3
• 平均质量: 394.85086
• 单一同位素质量: 394.10842016
• SMILES: N1(C(=O)c2nc(ccc2)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H19ClN2O3/c1-14-4-2-7-19(24-14)22(27)25-8-9-28-21-17(13-25)10-16(12-20(21)26)15-5-3-6-18(23)11-15/h2-7,10-12,26H,8-9,13H2,1H3
• InChIKey: QQKHUYVBDRMNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(6-methylpyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(6-methylpyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9136515
• LogD (pH = 7.4): 3.9112954
• Log P: 3.913768
• 摩尔折射率: 108.0211 cm^3
• 极化性: 42.502728 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: 2.77
• LOG S: -4.44
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2