5-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyridine-2,4-diol

• ChemBase编号: 488527
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C22H20N2O5/c1-13-2-4-14(5-3-13)15-8-16-12-24(6-7-29-21(16)19(26)9-15)22(28)17-11-23-20(27)10-18(17)25/h2-5,8-11,26H,6-7,12H2,1H3,(H2,23,25,27)
• InChIKey: UCDPBVYHBBGPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyridine-2,4-diol
• IUPAC传统名: 5-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyridine-2,4-diol
• 别名: 5-{[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}pyridine-2,4-diol

理论计算性质

JChem

• Acid pKa: 8.742424
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.9430046
• LogD (pH = 7.4): 3.9242496
• Log P: 3.9432511
• 摩尔折射率: 108.3133 cm^3
• 极化性: 41.848343 Å^3
• 极化表面积: 103.12 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: 3
• Log P: -0.35
• LOG S: -3.07
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 2