N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 329079
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O3/c1-14-4-7-17(8-5-14)20-10-18(28-24-20)11-25-12-19(21(13-25)23-16(3)26)22-9-6-15(2)27-22/h4-10,19,21H,11-13H2,1-3H3,(H,23,26)/t19-,21-/m1/s1
• InChIKey: QVUUKKQKPYXJHF-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-(5-methyl-2-furyl)-1-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.968392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25595012
• LogD (pH = 7.4): 2.016464
• Log P: 2.6938581
• 摩尔折射率: 107.531 cm^3
• 极化性: 42.14061 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.85
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5