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

• ChemBase编号: 377666
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: n1c(occ1CNC(=O)c1sc(cc1)C1OCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N2O3S/c22-18(17-9-8-16(25-17)15-7-4-10-23-15)20-11-14-12-24-19(21-14)13-5-2-1-3-6-13/h1-3,5-6,8-9,12,15H,4,7,10-11H2,(H,20,22)
• InChIKey: UXQMWEFABXBAEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.629124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.20683
• LogD (pH = 7.4): 3.2068307
• Log P: 3.206831
• 摩尔折射率: 105.3868 cm^3
• 极化性: 36.859756 Å^3
• 极化表面积: 64.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.25
• 极化表面积: 64.36 Å^2