[(1-ethyl-1H-imidazol-2-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 391851
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(n(ccn1)CC)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: CCn1ccnc1CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C14H17N5O2/c1-2-19-4-3-15-14(19)7-18(5-12-8-20-10-16-12)6-13-9-21-11-17-13/h3-4,8-11H,2,5-7H2,1H3
• InChIKey: AHLOQPDCIBOQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59501344
• LogD (pH = 7.4): -0.07157319
• Log P: -0.054504182
• 摩尔折射率: 76.1274 cm^3
• 极化性: 28.979671 Å^3
• 极化表面积: 73.12 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: 0
• Log P: 0.31
• LOG S: -1.86
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 7