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

• ChemBase编号: 772771
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(C(=O)N(CC2(CN(CC2)C)C)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(CC1(C)CCN(C1)C)C)C
• InChI: InChI=1S/C15H25N3O2/c1-6-12-13(11(2)20-16-12)14(19)18(5)10-15(3)7-8-17(4)9-15/h6-10H2,1-5H3
• InChIKey: ZXSQTHVLMWAYOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.824204
• LogD (pH = 7.4): -0.13872361
• Log P: 1.2439975
• 摩尔折射率: 80.6521 cm^3
• 极化性: 30.059467 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 0.72
• LOG S: -1.85
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4