N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide

• ChemBase编号: 461902
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N2CCN(CC2)C2CCOCC2)c(cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCOCC1)Nc1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C20H27N5O3/c1-14-3-4-16(19-23-22-15(2)28-19)13-18(14)21-20(26)25-9-7-24(8-10-25)17-5-11-27-12-6-17/h3-4,13,17H,5-12H2,1-2H3,(H,21,26)
• InChIKey: OCYAPVOWXBSHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
• 别名: N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.234728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4995124
• LogD (pH = 7.4): 0.23087594
• Log P: 0.7757645
• 摩尔折射率: 119.4258 cm^3
• 极化性: 40.769344 Å^3

Provided by Chembridge

• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.56