N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 687053
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: C1(C(=O)N(Cc2ncc[nH]2)C)ON=C(C1)C(C)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C12H18N4O2/c1-8(2)9-6-10(18-15-9)12(17)16(3)7-11-13-4-5-14-11/h4-5,8,10H,6-7H2,1-3H3,(H,13,14)
• InChIKey: LZGVXMUPHSJPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-3-isopropyl-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-3-isopropyl-N-methyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.606549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.048070714
• LogD (pH = 7.4): 0.66029805
• Log P: 0.6851029
• 摩尔折射率: 66.1804 cm^3
• 极化性: 25.651121 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.45
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4