5-(oxolan-2-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 431686
• 分子式: C19H19N3O2S2
• 平均质量: 385.50306
• 单一同位素质量: 385.09186886
• SMILES: c1(nc(cs1)CCNC(=O)c1sc(cc1)C1OCCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N3O2S2/c23-18(17-6-5-16(26-17)15-4-2-10-24-15)21-9-7-14-12-25-19(22-14)13-3-1-8-20-11-13/h1,3,5-6,8,11-12,15H,2,4,7,9-10H2,(H,21,23)
• InChIKey: XRHYIHUVEBBJPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.884119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9310126
• LogD (pH = 7.4): 2.942918
• Log P: 2.9430726
• 摩尔折射率: 112.4283 cm^3
• 极化性: 39.615837 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.25
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6