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

• ChemBase编号: 492241
• 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(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(C1)(O)CN(C)C)C
• InChI: InChI=1S/C14H23N3O3/c1-5-11-15-10(2)12(20-11)13(18)17-7-6-14(19,9-17)8-16(3)4/h19H,5-9H2,1-4H3
• InChIKey: GHLWQJPMKXSWGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9074018
• LogD (pH = 7.4): -2.309489
• Log P: -0.7113854
• 摩尔折射率: 75.9434 cm^3
• 极化性: 28.879028 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: -2.03
• LOG S: -0.83
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4