N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(hydroxymethyl)furan-2-carboxamide

• ChemBase编号: 730793
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: n1c(sc(c1C)C)C(NC(=O)c1oc(cc1)CO)CC
• Canonical SMILES: OCc1ccc(o1)C(=O)NC(c1sc(c(n1)C)C)CC
• InChI: InChI=1S/C14H18N2O3S/c1-4-11(14-15-8(2)9(3)20-14)16-13(18)12-6-5-10(7-17)19-12/h5-6,11,17H,4,7H2,1-3H3,(H,16,18)
• InChIKey: IZBCFHPOEGTQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.385516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5848982
• LogD (pH = 7.4): 1.5854033
• Log P: 1.5854101
• 摩尔折射率: 76.9311 cm^3
• 极化性: 28.983221 Å^3
• 极化表面积: 75.36 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: 2
• Log P: 1.76
• LOG S: -2.85
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5