3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 399196
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)Cn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C20H24N4O3/c1-3-14-11-21-22-19(14)15-6-8-23(9-7-15)18(25)12-24-16-10-13(2)4-5-17(16)27-20(24)26/h4-5,10-11,15H,3,6-9,12H2,1-2H3,(H,21,22)
• InChIKey: FOEUIXQOIZRNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,3-benzoxazol-2-one
• 别名: 3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 14.933647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2027798
• LogD (pH = 7.4): 2.202916
• Log P: 2.2029176
• 摩尔折射率: 102.1912 cm^3
• 极化性: 38.470974 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.39
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4