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

• ChemBase编号: 450730
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1nc(oc1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-14-8-9-20(27-14)18-11-24(12-19(18)22-15(2)25)10-17-13-26-21(23-17)16-6-4-3-5-7-16/h3-9,13,18-19H,10-12H2,1-2H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: CEMMFEQEJZYDFA-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.956669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12964028
• LogD (pH = 7.4): 1.6648449
• Log P: 1.9109479
• 摩尔折射率: 111.6949 cm^3
• 极化性: 39.70032 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: 2.42
• LOG S: -3.93
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5