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

• ChemBase编号: 402472
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(c2nc([nH]c(=O)c2)C)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C19H21N3O4/c1-11-20-14(9-17(24)21-11)12-5-7-22(8-6-12)19(25)13-10-26-16-4-2-3-15(23)18(13)16/h9-10,12H,2-8H2,1H3,(H,20,21,24)
• InChIKey: WWTVWXBBSTXILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 2-methyl-6-{1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.116808064
• LogD (pH = 7.4): 0.11191579
• Log P: 0.11687449
• 摩尔折射率: 96.4446 cm^3
• 极化性: 35.450848 Å^3
• 极化表面积: 91.98 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: -0.29
• LOG S: -2.85
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 2