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

• ChemBase编号: 520649
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)c(=O)[nH]cnc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cnc[nH]c1=O)c1ccccc1C
• InChI: InChI=1S/C21H19N3O4/c1-13-4-2-3-5-16(13)14-8-15-11-24(6-7-28-19(15)18(25)9-14)21(27)17-10-22-12-23-20(17)26/h2-5,8-10,12,25H,6-7,11H2,1H3,(H,22,23,26)
• InChIKey: HQUFUOKZRSEPPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.031831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9221094
• LogD (pH = 7.4): 1.9130541
• Log P: 1.9222283
• 摩尔折射率: 103.8142 cm^3
• 极化性: 40.487736 Å^3
• 极化表面积: 91.23 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: 2
• Log P: 0.43
• LOG S: -2.32
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2