N-{2-methyl-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}oxolane-2-carboxamide

• ChemBase编号: 361892
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(c(NC(=O)C2OCCC2)ccc1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1cccc(c1C)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-15-17(9-5-10-18(15)23-22(27)19-11-6-14-28-19)21-24-20(25-26-21)13-12-16-7-3-2-4-8-16/h2-5,7-10,19H,6,11-14H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: FLNXZZCCLONGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-methyl-3-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenyl}oxolane-2-carboxamide
• 别名: N-{2-methyl-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.698583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.577049
• LogD (pH = 7.4): 4.55671
• Log P: 4.5774035
• 摩尔折射率: 121.6123 cm^3
• 极化性: 41.77319 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.73
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6