6-{1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 332137
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1c(nc[nH]c1=O)C1CN(Cc2cc3c(noc3cc2)C)CCC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCCN(C1)Cc1ccc2c(c1)c(C)no2
• InChI: InChI=1S/C18H20N4O2/c1-12-15-7-13(4-5-17(15)24-21-12)9-22-6-2-3-14(10-22)16-8-18(23)20-11-19-16/h4-5,7-8,11,14H,2-3,6,9-10H2,1H3,(H,19,20,23)
• InChIKey: GPQYDICCSNJVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(3-methyl-1,2-benzisoxazol-5-yl)methyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.52362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0373785
• LogD (pH = 7.4): -0.36858496
• Log P: 0.7234311
• 摩尔折射率: 93.0738 cm^3
• 极化性: 35.7672 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.36
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3