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

• ChemBase编号: 729298
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)C(C)C)Cc1nccn1C
• InChI: InChI=1S/C15H22N4O2/c1-5-7-19(10-14-16-6-8-18(14)4)15(20)12-9-13(11(2)3)21-17-12/h6,8-9,11H,5,7,10H2,1-4H3
• InChIKey: GYLIFPOZMSGFFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.74

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3422977
• LogD (pH = 7.4): 1.8732067
• Log P: 1.8908665
• 摩尔折射率: 81.2088 cm^3
• 极化性: 30.16526 Å^3
• 极化表面积: 64.16 Å^2