7-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 446017
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C18H18N4O4/c23-16-7-14(19-10-20-16)12-2-1-5-22(8-12)18(25)11-3-4-13-15(6-11)26-9-17(24)21-13/h3-4,6-7,10,12H,1-2,5,8-9H2,(H,21,24)(H,19,20,23)
• InChIKey: RDYGHIBURAQJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-{[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.20532
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.97696465
• LogD (pH = 7.4): 0.9769026
• Log P: 0.976968
• 摩尔折射率: 94.8893 cm^3
• 极化性: 34.95617 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.24
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 2