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

• ChemBase编号: 524974
• 分子式: C19H18N2O2S2
• 平均质量: 370.48842
• 单一同位素质量: 370.08096983
• SMILES: s1c(C(=O)NCc2c(ncs2)c2ccccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H18N2O2S2/c22-19(16-9-8-15(25-16)14-7-4-10-23-14)20-11-17-18(21-12-24-17)13-5-2-1-3-6-13/h1-3,5-6,8-9,12,14H,4,7,10-11H2,(H,20,22)
• InChIKey: CTHZIDOJGANYEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.655279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.982975
• LogD (pH = 7.4): 3.9830046
• Log P: 3.9830053
• 摩尔折射率: 99.8547 cm^3
• 极化性: 39.31369 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: 3.67
• LOG S: -5.04
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5