methyl 5-({2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase编号: 691130
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(C2N(CC(=O)NCc3oc(C(=O)OC)cc3)CCC2)c(onc1C)C
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C18H23N3O5/c1-11-17(12(2)26-20-11)14-5-4-8-21(14)10-16(22)19-9-13-6-7-15(25-13)18(23)24-3/h6-7,14H,4-5,8-10H2,1-3H3,(H,19,22)
• InChIKey: RENKEBGNJLIIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]acetamido}methyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-({2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]acetamido}methyl)furan-2-carboxylate
• 别名: methyl 5-[({[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]acetyl}amino)methyl]-2-furoate

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.77
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.6528853
• LogD (pH = 7.4): 0.578518
• Log P: 0.67859864
• 摩尔折射率: 94.7049 cm^3
• 极化性: 35.71635 Å^3
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.627877
• 质子受体: 4