2-ethyl-4-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 644138
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCN1CCC(C1)c1ccccc1C)C
• InChI: InChI=1S/C20H27N3O2/c1-4-18-22-15(3)19(25-18)20(24)21-10-12-23-11-9-16(13-23)17-8-6-5-7-14(17)2/h5-8,16H,4,9-13H2,1-3H3,(H,21,24)
• InChIKey: OWMCZZMIQIAMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.928197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28723723
• LogD (pH = 7.4): 1.4860321
• Log P: 2.3010657
• 摩尔折射率: 99.447 cm^3
• 极化性: 37.646885 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.31
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6