N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 618915
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(cc(o1)CN(C(=O)CCCn1nccc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCCn1cccn1
• InChI: InChI=1S/C18H20N4O2/c1-21(18(23)9-5-11-22-12-6-10-19-22)14-16-13-17(20-24-16)15-7-3-2-4-8-15/h2-4,6-8,10,12-13H,5,9,11,14H2,1H3
• InChIKey: KCYYFSCTSJPRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-4-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0871313
• LogD (pH = 7.4): 2.0872662
• Log P: 2.0872679
• 摩尔折射率: 102.8123 cm^3
• 极化性: 35.91796 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.39
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7