7-(3,6-dimethylpyrazin-2-yl)-4-[(4-hydroxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 372841
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C22H23N3O3/c1-14-11-23-15(2)21(24-14)17-9-18-13-25(7-8-28-22(18)20(27)10-17)12-16-3-5-19(26)6-4-16/h3-6,9-11,26-27H,7-8,12-13H2,1-2H3
• InChIKey: HSFZJWPDDPDPOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.147752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2224782
• LogD (pH = 7.4): 2.4530575
• Log P: 2.56326
• 摩尔折射率: 107.3027 cm^3
• 极化性: 42.659428 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -1.97
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3