N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 639718
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(noc(c1)CCC)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C15H22N4O2/c1-4-6-12-11-13(17-21-12)15(20)19(3)9-5-7-14-16-8-10-18(14)2/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: IWVILUKZKSFVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8832442
• LogD (pH = 7.4): 1.5782547
• Log P: 1.6168059
• 摩尔折射率: 81.52 cm^3
• 极化性: 30.166807 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: 0.0
• LOG S: -2.63
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7