2,4-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 487758
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(c(nc(o1)C)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1oc(nc1C)C
• InChI: InChI=1S/C13H21N3O2/c1-9-12(18-10(2)15-9)13(17)14-7-6-11-5-4-8-16(11)3/h11H,4-8H2,1-3H3,(H,14,17)
• InChIKey: IAVPSGRUCJEEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: 2,4-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.971367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5917027
• LogD (pH = 7.4): -2.1188593
• Log P: -0.2919416
• 摩尔折射率: 69.7479 cm^3
• 极化性: 26.391912 Å^3
• 极化表面积: 58.37 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: -0.3
• LOG S: -2.09
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4