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

• ChemBase编号: 616379
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: n1c(oc(c1CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1)C)c1sccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C20H23N3O3S/c1-12-6-7-18(25-12)15-9-23(11-17(15)21-14(3)24)10-16-13(2)26-20(22-16)19-5-4-8-27-19/h4-8,15,17H,9-11H2,1-3H3,(H,21,24)/t15-,17-/m1/s1
• InChIKey: POGXRVAODQMGCW-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.877371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10311051
• LogD (pH = 7.4): 1.6400989
• Log P: 1.8876573
• 摩尔折射率: 113.7345 cm^3
• 极化性: 40.16219 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: 2.48
• LOG S: -4.13
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5