2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 782256
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1noc(c1)C1CC1)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)Cn1nc(n(c1=O)Cc1ccccc1)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C20H23N5O3/c1-14-21-25(20(27)24(14)11-15-6-4-3-5-7-15)13-19(26)23(2)12-17-10-18(28-22-17)16-8-9-16/h3-7,10,16H,8-9,11-13H2,1-2H3
• InChIKey: RUEWGALWGFQADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-cyclopropyl-3-isoxazolyl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.547728
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5241798
• LogD (pH = 7.4): 1.5241807
• Log P: 1.5241807
• 摩尔折射率: 103.1473 cm^3
• 极化性: 38.948135 Å^3
• 极化表面积: 82.25 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: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -3.05
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 7