4-hydroxy-2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}quinoline-6-carboxamide

• ChemBase编号: 727852
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12c(nc(cc2O)CN2Cc3c(OCC2)ccc(c3)CO)ccc(c1)C(=O)N
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C21H21N3O4/c22-21(27)14-2-3-18-17(8-14)19(26)9-16(23-18)11-24-5-6-28-20-4-1-13(12-25)7-15(20)10-24/h1-4,7-9,25H,5-6,10-12H2,(H2,22,27)(H,23,26)
• InChIKey: DMKXUFKREXQPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.594219
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.809667
• LogD (pH = 7.4): 1.3119873
• Log P: 1.3287712
• 摩尔折射率: 104.9818 cm^3
• 极化性: 41.25849 Å^3
• 极化表面积: 108.91 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: 3
• Log P: 0.76
• LOG S: -2.62
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 4