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

• ChemBase编号: 481013
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2cc(ncc2)N)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H21N3O3/c1-14-4-2-3-5-18(14)16-10-17-13-25(8-9-28-21(17)19(26)11-16)22(27)15-6-7-24-20(23)12-15/h2-7,10-12,26H,8-9,13H2,1H3,(H2,23,24)
• InChIKey: KETVXROPTVBZJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9530523
• LogD (pH = 7.4): 3.0672774
• Log P: 3.0714557
• 摩尔折射率: 109.0519 cm^3
• 极化性: 41.778053 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: 2.03
• LOG S: -3.67
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2