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

• ChemBase编号: 545608
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: N(C(=O)C1OCCCC1)(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)C1CCCCO1
• InChI: InChI=1S/C14H17N3O4/c18-14(13-3-1-2-4-21-13)17(5-11-7-19-9-15-11)6-12-8-20-10-16-12/h7-10,13H,1-6H2
• InChIKey: KJFMZWGLRXMCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)oxane-2-carboxamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)oxane-2-carboxamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.908882
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19906452
• LogD (pH = 7.4): -0.19906256
• Log P: -0.19906254
• 摩尔折射率: 72.1996 cm^3
• 极化性: 27.903677 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: -1.09
• LOG S: -1.7
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 5