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

• ChemBase编号: 571770
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2cnc(cc2)N)Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C22H21N3O3/c1-14-2-4-15(5-3-14)17-10-18-13-25(8-9-28-21(18)19(26)11-17)22(27)16-6-7-20(23)24-12-16/h2-7,10-12,26H,8-9,13H2,1H3,(H2,23,24)
• InChIKey: HLFLZSSPLFKSHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8874114
• LogD (pH = 7.4): 3.0661151
• Log P: 3.0714557
• 摩尔折射率: 109.0519 cm^3
• 极化性: 41.776924 Å^3
• 极化表面积: 88.68 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: 2
• Log P: 2.34
• LOG S: -3.94
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2