5-(oxolan-2-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 546813
• 分子式: C19H18N2O2S2
• 平均质量: 370.48842
• 单一同位素质量: 370.08096983
• SMILES: n1c(csc1CNC(=O)c1sc(cc1)C1OCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N2O2S2/c22-19(17-9-8-16(25-17)15-7-4-10-23-15)20-11-18-21-14(12-24-18)13-5-2-1-3-6-13/h1-3,5-6,8-9,12,15H,4,7,10-11H2,(H,20,22)
• InChIKey: YPAJZQHABFPTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.5947695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.923714
• LogD (pH = 7.4): 3.9237318
• Log P: 3.9237323
• 摩尔折射率: 99.3976 cm^3
• 极化性: 39.31422 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.84
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5