2-methyl-N-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)propanamide

• ChemBase编号: 776066
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1c1ccc(CNC(=O)C(C)C)cc1)C1COCC1
• Canonical SMILES: O=C(C(C)C)NCc1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H21N3O3/c1-11(2)16(21)18-9-12-3-5-13(6-4-12)17-19-15(20-23-17)14-7-8-22-10-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)
• InChIKey: URDAFGMJOGUTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)propanamide
• IUPAC传统名: 2-methyl-N-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)propanamide
• 别名: 2-methyl-N-{4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]benzyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.998784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5820339
• LogD (pH = 7.4): 2.582034
• Log P: 2.582034
• 摩尔折射率: 97.5144 cm^3
• 极化性: 33.38802 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.46
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5