6-{[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 496934
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=c1cc(CN2CCOc3c(C2)cc(cc3O)c2ccccc2C)[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H21N3O4/c1-13-4-2-3-5-17(13)14-8-15-11-24(6-7-28-20(15)18(25)9-14)12-16-10-19(26)23-21(27)22-16/h2-5,8-10,25H,6-7,11-12H2,1H3,(H2,22,23,26,27)
• InChIKey: YFUCSLXDOPLVEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365562
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6515028
• LogD (pH = 7.4): 2.2397912
• Log P: 2.2609766
• 摩尔折射率: 106.324 cm^3
• 极化性: 41.28622 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 3