1-{2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 763540
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(=O)n(CC(=O)N2Cc3c(c(cc(c3)c3ccc(cc3)C)O)OCC2)cccn1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C22H21N3O4/c1-15-3-5-16(6-4-15)17-11-18-13-24(9-10-29-21(18)19(26)12-17)20(27)14-25-8-2-7-23-22(25)28/h2-8,11-12,26H,9-10,13-14H2,1H3
• InChIKey: ITOBSCYROKGJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.650729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9479903
• LogD (pH = 7.4): 1.9456062
• Log P: 1.9480208
• 摩尔折射率: 108.9408 cm^3
• 极化性: 42.32788 Å^3
• 极化表面积: 82.44 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: 1
• Log P: 1.63
• LOG S: -3.45
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3