3-methyl-5-(phenoxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 405314
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: c1(C(=O)NC(c2nccs2)C)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: O=C(c1oc(cc1C)COc1ccccc1)NC(c1nccs1)C
• InChI: InChI=1S/C18H18N2O3S/c1-12-10-15(11-22-14-6-4-3-5-7-14)23-16(12)17(21)20-13(2)18-19-8-9-24-18/h3-10,13H,11H2,1-2H3,(H,20,21)
• InChIKey: HQBHZUMFQNERFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(phenoxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 3-methyl-5-(phenoxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]furan-2-carboxamide
• 别名: 3-methyl-5-(phenoxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.241966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.133061
• LogD (pH = 7.4): 3.1332276
• Log P: 3.1332297
• 摩尔折射率: 92.0604 cm^3
• 极化性: 34.98656 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.83
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6