7-(3,6-dimethylpyrazin-2-yl)-4-(3-hydroxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 501163
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: N1(C(=O)c2cc(O)ccc2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C22H21N3O4/c1-13-11-23-14(2)20(24-13)16-8-17-12-25(6-7-29-21(17)19(27)10-16)22(28)15-4-3-5-18(26)9-15/h3-5,8-11,26-27H,6-7,12H2,1-2H3
• InChIKey: UBQFGNWAXMBKBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-hydroxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-hydroxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-hydroxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 8.717526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9195635
• LogD (pH = 7.4): 1.8994195
• Log P: 1.9198557
• 摩尔折射率: 107.6318 cm^3
• 极化性: 42.11664 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.37
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 2