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

• ChemBase编号: 335484
• 分子式: C20H21N5O5
• 平均质量: 411.41124
• 单一同位素质量: 411.1542688
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1
• Canonical SMILES: COc1ccc(nn1)c1cc2CN(CCOc2c(c1)OC)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H21N5O5/c1-28-16-8-12(15-3-4-18(29-2)24-23-15)7-13-10-25(5-6-30-19(13)16)11-14-9-17(26)22-20(27)21-14/h3-4,7-9H,5-6,10-11H2,1-2H3,(H2,21,22,26,27)
• InChIKey: HWPPVYJVJXDDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[9-methoxy-7-(6-methoxypyridazin-3-yl)-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-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

Provided by Chembridge

• Log P: 0.69
• LOG S: -2.79
• 极化表面积: 122.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 2

JChem

• 摩尔折射率: 109.8762 cm^3
• 极化性: 42.216457 Å^3
• 极化表面积: 114.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.688405
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.116551034
• LogD (pH = 7.4): 0.49862564
• Log P: 0.5186435