N-(1H-imidazol-2-ylmethyl)-N-methyl-5-phenoxyfuran-2-carboxamide

• ChemBase编号: 760992
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(C(=O)N(Cc2ncc[nH]2)C)oc(cc1)Oc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Oc1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H15N3O3/c1-19(11-14-17-9-10-18-14)16(20)13-7-8-15(22-13)21-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,18)
• InChIKey: OTKURZTXIZGAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-phenoxyfuran-2-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-phenoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 12.607072
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9699966
• LogD (pH = 7.4): 1.5755261
• Log P: 1.6002326
• 摩尔折射率: 79.7092 cm^3
• 极化性: 30.475117 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.29
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5