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

• ChemBase编号: 404178
• 分子式: C20H16ClN3O4
• 平均质量: 397.81174
• 单一同位素质量: 397.08293369
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)c(=O)[nH]cnc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H16ClN3O4/c21-15-3-1-2-12(7-15)13-6-14-10-24(4-5-28-18(14)17(25)8-13)20(27)16-9-22-11-23-19(16)26/h1-3,6-9,11,25H,4-5,10H2,(H,22,23,26)
• InChIKey: ACEGURONUDMDCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.030942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0127325
• LogD (pH = 7.4): 2.0036569
• Log P: 2.0128515
• 摩尔折射率: 103.5778 cm^3
• 极化性: 40.60893 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: 0.54
• LOG S: -2.56
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2