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

• ChemBase编号: 398355
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(cc(o1)CN(C(=O)CCCn1c(ncc1)C)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)CCCn1ccnc1C
• InChI: InChI=1S/C18H21N5O2/c1-14-20-8-10-23(14)9-4-6-18(24)22(2)13-16-11-17(21-25-16)15-5-3-7-19-12-15/h3,5,7-8,10-12H,4,6,9,13H2,1-2H3
• InChIKey: VMNRUAPRGLQZFL-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-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}butanamide
• IUPAC传统名: N-methyl-4-(2-methylimidazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}butanamide
• 别名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-{[3-(3-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): -0.35891786
• LogD (pH = 7.4): 0.4247332
• Log P: 0.6700063
• 摩尔折射率: 94.0442 cm^3
• 极化性: 36.795303 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: -0.62
• LOG S: -2.46
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7