1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 831216
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)NCC)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C20H27N3O3/c1-4-21-19(24)15-10-11-23(12-15)13-17-14(3)26-20(22-17)16-8-6-7-9-18(16)25-5-2/h6-9,15H,4-5,10-13H2,1-3H3,(H,21,24)
• InChIKey: UHJRFAUROPPMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.306014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6049964
• LogD (pH = 7.4): 1.1646764
• Log P: 1.919465
• 摩尔折射率: 111.3454 cm^3
• 极化性: 39.4464 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.55
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7