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

• ChemBase编号: 856153
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)noc1c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-12-8-9-17(25-12)15-10-23(11-16(15)20-13(2)24)19-21-18(26-22-19)14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3,(H,20,24)/t15-,16-/m1/s1
• InChIKey: FREPTWAALFHANK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4110422
• LogD (pH = 7.4): 2.4110436
• Log P: 2.4110436
• 摩尔折射率: 107.9557 cm^3
• 极化性: 36.619896 Å^3
• 极化表面积: 84.4 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: 2.21
• LOG S: -3.66
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4