1-(dimethyl-1,3-oxazole-5-carbonyl)-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 641543
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)c(nc(o1)C)C
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1oc(nc1C)C)CC
• InChI: InChI=1S/C14H23N3O2/c1-5-16(6-2)12-7-8-17(9-12)14(18)13-10(3)15-11(4)19-13/h12H,5-9H2,1-4H3
• InChIKey: VTPRYUOZLSMSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-N,N-diethylpyrrolidin-3-amine
• 别名: 1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-N,N-diethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2766118
• LogD (pH = 7.4): -1.8873104
• Log P: 0.06802794
• 摩尔折射率: 74.6318 cm^3
• 极化性: 28.226728 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: -0.81
• LOG S: -1.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4