5-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 641446
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C(=O)N1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C18H18N4O4/c1-21-10-12(15(23)20-18(21)25)17(24)22-8-4-5-11(9-22)16-19-13-6-2-3-7-14(13)26-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,20,23,25)
• InChIKey: PFSPYMYNCBMUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.9761305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49118736
• LogD (pH = 7.4): 0.48008797
• Log P: 0.49133164
• 摩尔折射率: 91.3039 cm^3
• 极化性: 36.04528 Å^3
• 极化表面积: 95.75 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: 1
• Log P: 0.05
• LOG S: -3.14
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 2