4-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 380558
• 分子式: C11H12N2O2S
• 平均质量: 236.29018
• 单一同位素质量: 236.06194863
• SMILES: c1(C(=O)NCc2oc(cc2)C)c(ncs1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1scnc1C
• InChI: InChI=1S/C11H12N2O2S/c1-7-3-4-9(15-7)5-12-11(14)10-8(2)13-6-16-10/h3-4,6H,5H2,1-2H3,(H,12,14)
• InChIKey: QVOMDPTZAXKDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 4-methyl-N-[(5-methyl-2-furyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.247593
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.954431
• LogD (pH = 7.4): 0.9544449
• Log P: 0.9544456
• 摩尔折射率: 61.7703 cm^3
• 极化性: 22.849743 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.45
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3