N-cyclobutyl-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase编号: 583345
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1(c(=O)n(nc1c1occc1)c1c(OC)cccc1)CC(=O)NC1CCC1
• Canonical SMILES: COc1ccccc1n1nc(n(c1=O)CC(=O)NC1CCC1)c1ccco1
• InChI: InChI=1S/C19H20N4O4/c1-26-15-9-3-2-8-14(15)23-19(25)22(12-17(24)20-13-6-4-7-13)18(21-23)16-10-5-11-27-16/h2-3,5,8-11,13H,4,6-7,12H2,1H3,(H,20,24)
• InChIKey: KGKUZLFAXQIPLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.465692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1070518
• LogD (pH = 7.4): 2.1070518
• Log P: 2.1070518
• 摩尔折射率: 96.8769 cm^3
• 极化性: 36.895462 Å^3
• 极化表面积: 87.38 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.67
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 6