6-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 590949
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H19N3O5/c1-12-2-4-13(5-3-12)14-8-15-11-24(6-7-29-19(15)17(25)9-14)20(27)16-10-18(26)23-21(28)22-16/h2-5,8-10,25H,6-7,11H2,1H3,(H2,22,23,26,28)
• InChIKey: SHJRBOSEAAOSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.754033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6648638
• LogD (pH = 7.4): 1.6464142
• Log P: 1.6651033
• 摩尔折射率: 106.1553 cm^3
• 极化性: 40.982487 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -3.02
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 2