2-methyl-6-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 314248
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2nc([nH]c(=O)c2)C)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-11-19-14(9-16(23)20-11)12-5-4-8-22(10-12)18(24)17-13-6-2-3-7-15(13)25-21-17/h9,12H,2-8,10H2,1H3,(H,19,20,23)
• InChIKey: HQOHMLFSDMPJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-3H-pyrimidin-4-one
• 别名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)piperidin-3-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.912887
• LogD (pH = 7.4): 0.9079921
• Log P: 0.9129568
• 摩尔折射率: 94.1159 cm^3
• 极化性: 34.35906 Å^3
• 极化表面积: 87.8 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: 0.04
• LOG S: -3.04
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2