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

• ChemBase编号: 624499
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(cc(o1)CN(C(=O)CCCn1ncnc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCCn1cncn1
• InChI: InChI=1S/C17H19N5O2/c1-21(17(23)8-5-9-22-13-18-12-19-22)11-15-10-16(20-24-15)14-6-3-2-4-7-14/h2-4,6-7,10,12-13H,5,8-9,11H2,1H3
• InChIKey: IHTCFARLTRMYQO-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-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4005028
• LogD (pH = 7.4): 1.4007453
• Log P: 1.4007484
• 摩尔折射率: 101.9864 cm^3
• 极化性: 35.0366 Å^3
• 极化表面积: 77.05 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: -0.06
• LOG S: -2.83
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7