N-methyl-3-(2-methyl-1H-imidazol-1-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide

• ChemBase编号: 621362
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(ncc1)C)C(CC(=O)N(Cc1cc(no1)c1ccncc1)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)CC(n1ccnc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-13(23-9-8-20-14(23)2)10-18(24)22(3)12-16-11-17(21-25-16)15-4-6-19-7-5-15/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: JHNDFFAAOIWQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methyl-1H-imidazol-1-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide
• IUPAC传统名: N-methyl-3-(2-methylimidazol-1-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide
• 别名: N-methyl-3-(2-methyl-1H-imidazol-1-yl)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21601824
• LogD (pH = 7.4): 0.56394976
• Log P: 0.79792005
• 摩尔折射率: 93.708 cm^3
• 极化性: 36.792995 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.49
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6