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

• ChemBase编号: 510678
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2cc(N)ccn2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H21N3O3/c1-14-4-2-3-5-18(14)15-10-16-13-25(8-9-28-21(16)20(26)11-15)22(27)19-12-17(23)6-7-24-19/h2-7,10-12,26H,8-9,13H2,1H3,(H2,23,24)
• InChIKey: XKJCSAXQCUFVGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.771806
• LogD (pH = 7.4): 2.8591142
• Log P: 2.8628485
• 摩尔折射率: 108.3664 cm^3
• 极化性: 41.779354 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: 2.05
• LOG S: -3.69
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2