5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]furan-2-carboxamide

• ChemBase编号: 787504
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)oc(cc1)Cn1cncc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cncc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H18N4O3/c1-23(12-17-11-18(22-27-17)15-5-3-2-4-6-15)20(25)19-8-7-16(26-19)13-24-10-9-21-14-24/h2-11,14H,12-13H2,1H3
• InChIKey: HIUFHHPJHLWWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5970843
• LogD (pH = 7.4): 2.0616696
• Log P: 2.1232605
• 摩尔折射率: 100.3586 cm^3
• 极化性: 38.412697 Å^3
• 极化表面积: 77.3 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.6
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 6