1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 644595
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H21N3O4/c25-13-14-5-7-19-15(11-14)12-24(9-10-28-19)20(26)8-6-18-21(27)23-17-4-2-1-3-16(17)22-18/h1-5,7,11,25H,6,8-10,12-13H2,(H,23,27)
• InChIKey: JXPOQPSANNFXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8145255
• LogD (pH = 7.4): 1.8144417
• Log P: 1.8145401
• 摩尔折射率: 102.7679 cm^3
• 极化性: 40.910603 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.62
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4