3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 609480
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-13-20-15(11-18(24)21-13)14-5-4-8-22(12-14)9-10-23-16-6-2-3-7-17(16)26-19(23)25/h2-3,6-7,11,14H,4-5,8-10,12H2,1H3,(H,20,21,24)
• InChIKey: AHMAOIYRJQJFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 12.672424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42284998
• LogD (pH = 7.4): 2.1183815
• Log P: 2.5619812
• 摩尔折射率: 97.216 cm^3
• 极化性: 37.11056 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.65
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4