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

• ChemBase编号: 761190
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(onc1C)C)CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1c(C)noc1C
• InChI: InChI=1S/C17H23N3O3/c1-10-5-6-17(22-10)15-8-20(9-16(15)18-13(4)21)7-14-11(2)19-23-12(14)3/h5-6,15-16H,7-9H2,1-4H3,(H,18,21)/t15-,16-/m1/s1
• InChIKey: KVRNGEIFADZCBM-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8838834
• LogD (pH = 7.4): -0.12280044
• Log P: 0.5582913
• 摩尔折射率: 87.5893 cm^3
• 极化性: 32.98404 Å^3
• 极化表面积: 71.51 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: 1.06
• LOG S: -2.42
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 4