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

• ChemBase编号: 537193
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)noc(c1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-13-8-9-19(27-13)16-11-24(12-18(16)22-14(2)25)21(26)17-10-20(28-23-17)15-6-4-3-5-7-15/h3-10,16,18H,11-12H2,1-2H3,(H,22,25)/t16-,18-/m1/s1
• InChIKey: HSIQBPMSPSOKBH-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8007555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5370322
• LogD (pH = 7.4): 1.5370322
• Log P: 1.5370322
• 摩尔折射率: 102.8189 cm^3
• 极化性: 39.8716 Å^3
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.74
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 4