1-cyclopentyl-N,N-bis(1,3-oxazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 740710
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ncoc2)Cc2ncoc2)C1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H22N4O4/c23-17-5-13(6-22(17)16-3-1-2-4-16)18(24)21(7-14-9-25-11-19-14)8-15-10-26-12-20-15/h9-13,16H,1-8H2
• InChIKey: BNFGEIBONVSHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N,N-bis(1,3-oxazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N,N-bis(1,3-oxazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N,N-bis(1,3-oxazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48649922
• LogD (pH = 7.4): -0.4864971
• Log P: -0.4864971
• 摩尔折射率: 90.8689 cm^3
• 极化性: 35.049156 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.51
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 6