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

• ChemBase编号: 587805
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)19-12-18(22-25-19)20(24)21-9-11-23-10-8-16(13-23)17-7-5-4-6-15(17)3/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,21,24)
• InChIKey: KNDUFQCDUITXOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3867855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6721868
• LogD (pH = 7.4): 2.4462678
• Log P: 3.3216546
• 摩尔折射率: 100.4163 cm^3
• 极化性: 37.72619 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: 2.17
• LOG S: -3.54
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6