N-[1-(furan-2-yl)ethyl]-N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 860800
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(C(c1occc1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(N(C(c1ccco1)C)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C20H24N4O3/c1-15(18-10-7-13-27-18)22(3)19(25)14-24-20(26)23(16(2)21-24)12-11-17-8-5-4-6-9-17/h4-10,13,15H,11-12,14H2,1-3H3
• InChIKey: UDNVOGITTJWNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-[1-(2-furyl)ethyl]-N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.514121
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2203157
• LogD (pH = 7.4): 2.2203157
• Log P: 2.2203157
• 摩尔折射率: 101.4491 cm^3
• 极化性: 38.768024 Å^3
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.51
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 7