ethyl 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 791258
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nc(co1)C(=O)OCC)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H23N3O5/c1-4-26-18(24)17-11-27-19(21-17)22-9-15(16(10-22)20-12(2)23)13-5-7-14(25-3)8-6-13/h5-8,11,15-16H,4,9-10H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: ABWCYKFOUVLSCW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[(3S*,4R*)-3-(acetylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.686135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8790872
• LogD (pH = 7.4): 1.8790872
• Log P: 1.6790873
• 摩尔折射率: 98.006 cm^3
• 极化性: 37.4338 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.97
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7