N,N-diethyl-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 671497
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)ncoc1C
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1ncoc1C)CC
• InChI: InChI=1S/C13H21N3O2/c1-4-15(5-2)11-6-7-16(8-11)13(17)12-10(3)18-9-14-12/h9,11H,4-8H2,1-3H3
• InChIKey: BDSHMQVRUIZYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.865639
• LogD (pH = 7.4): -1.4763466
• Log P: 0.47900358
• 摩尔折射率: 70.4998 cm^3
• 极化性: 26.466667 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: -0.49
• LOG S: -1.93
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4