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

• ChemBase编号: 716501
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CN(C(=O)CCCn1c(ncc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCCn1ccnc1C
• InChI: InChI=1S/C18H21N5O2/c1-14-19-10-12-23(14)11-6-9-17(24)22(2)13-16-20-18(21-25-16)15-7-4-3-5-8-15/h3-5,7-8,10,12H,6,9,11,13H2,1-2H3
• InChIKey: JGOMWHGLDODSQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8953897
• LogD (pH = 7.4): 1.7457047
• Log P: 1.9973869
• 摩尔折射率: 105.4716 cm^3
• 极化性: 36.148994 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: 1.63
• LOG S: -3.07
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7