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

• ChemBase编号: 703525
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: N1(C(=O)c2ncc(nc2)O)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H19N3O4/c1-13-4-2-3-5-16(13)14-8-15-12-24(6-7-28-20(15)18(25)9-14)21(27)17-10-23-19(26)11-22-17/h2-5,8-11,25H,6-7,12H2,1H3,(H,23,26)
• InChIKey: UXRUCZKQGXYRAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.96

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.365638
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7649357
• LogD (pH = 7.4): 2.7603562
• Log P: 2.7649941
• 摩尔折射率: 103.8035 cm^3
• 极化性: 40.358353 Å^3
• 极化表面积: 95.78 Å^2