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

• ChemBase编号: 424619
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1oncc1)C)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccno1)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C18H21N5O3/c1-14-20-23(13-17(24)21(2)12-16-8-10-19-26-16)18(25)22(14)11-9-15-6-4-3-5-7-15/h3-8,10H,9,11-13H2,1-2H3
• InChIKey: YFUCOIQYXKMOKD-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-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: N-(5-isoxazolylmethyl)-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: 15.543084
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0280402
• LogD (pH = 7.4): 1.0280405
• Log P: 1.0280405
• 摩尔折射率: 95.9589 cm^3
• 极化性: 36.077175 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: -0.91
• LOG S: -2.32
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 7