N-[(3S,4R)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 694142
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)ncoc1CC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ncoc1CC
• InChI: InChI=1S/C19H23N3O4/c1-4-17-18(20-11-26-17)19(24)22-9-15(16(10-22)21-12(2)23)13-5-7-14(25-3)8-6-13/h5-8,11,15-16H,4,9-10H2,1-3H3,(H,21,23)/t15-,16+/m0/s1
• InChIKey: SRRGGFXZHLQYIY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.901396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74658453
• LogD (pH = 7.4): 0.7465846
• Log P: 0.7465846
• 摩尔折射率: 95.8757 cm^3
• 极化性: 36.44531 Å^3
• 极化表面积: 84.67 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: 0.33
• LOG S: -3.4
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5