2,2-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 835453
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: C1(C(C1)(C)C)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(C1CC1(C)C)N(Cc1ncoc1)Cc1ncoc1
• InChI: InChI=1S/C14H17N3O3/c1-14(2)3-12(14)13(18)17(4-10-6-19-8-15-10)5-11-7-20-9-16-11/h6-9,12H,3-5H2,1-2H3
• InChIKey: AYBIZCNIUHBHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)cyclopropane-1-carboxamide
• 别名: 2,2-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Log P: 0.27959904
• 摩尔折射率: 70.2818 cm^3
• 极化性: 27.161442 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27959684
• LogD (pH = 7.4): 0.279599

Provided by Chembridge

• Log P: -0.04
• LOG S: -2.48
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0