3-[(dimethylamino)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 481525
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(C1)(O)CN(C)C)C
• InChI: InChI=1S/C14H23N3O3/c1-5-11-12(10(2)20-15-11)13(18)17-7-6-14(19,9-17)8-16(3)4/h19H,5-9H2,1-4H3
• InChIKey: LYLTVDBPBYLVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3282588
• LogD (pH = 7.4): -1.73034
• Log P: -0.13223593
• 摩尔折射率: 77.5075 cm^3
• 极化性: 28.875967 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.46
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4