methyl[(3-phenyl-1,2-oxazol-5-yl)methyl][(1-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 333058
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1(c(ccn1)CN(Cc1cc(no1)c1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccnn1c1ccccc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-24(15-19-12-13-22-25(19)18-10-6-3-7-11-18)16-20-14-21(23-26-20)17-8-4-2-5-9-17/h2-14H,15-16H2,1H3
• InChIKey: IYKPKXWJJHGQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl][(1-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl][(2-phenylpyrazol-3-yl)methyl]amine
• 别名: N-methyl-1-(3-phenyl-5-isoxazolyl)-N-[(1-phenyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.505563
• LogD (pH = 7.4): 3.8319023
• Log P: 3.9625576
• 摩尔折射率: 103.5362 cm^3
• 极化性: 41.051228 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.44
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6