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

• ChemBase编号: 490327
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(C(c1nocc1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-14(17-10-12-27-21-17)22(3)18(25)13-24-19(26)23(15(2)20-24)11-9-16-7-5-4-6-8-16/h4-8,10,12,14H,9,11,13H2,1-3H3
• InChIKey: HIOHABVLZPGCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: N-[1-(3-isoxazolyl)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: 15.517983
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7582754
• LogD (pH = 7.4): 1.7582755
• Log P: 1.7582755
• 摩尔折射率: 100.0531 cm^3
• 极化性: 37.910122 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: -0.57
• LOG S: -2.72
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 7