N,N-diethyl-1-(5-ethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 662391
• 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(onc1)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnoc1CC)CC
• InChI: InChI=1S/C14H23N3O2/c1-4-13-12(9-15-19-13)14(18)17-8-7-11(10-17)16(5-2)6-3/h9,11H,4-8,10H2,1-3H3
• InChIKey: HNJDVIOZLRWILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(5-ethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-(5-ethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(5-ethylisoxazol-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): -2.306325
• LogD (pH = 7.4): -0.9170572
• Log P: 1.0383296
• 摩尔折射率: 76.1284 cm^3
• 极化性: 28.300978 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.45
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5