2-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1-benzofuran-5-carboxamide

• ChemBase编号: 679670
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c1(nc(cs1)CCNC(=O)c1cc2cc(oc2cc1)C)c1ncccn1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H16N4O2S/c1-12-9-14-10-13(3-4-16(14)25-12)18(24)22-8-5-15-11-26-19(23-15)17-20-6-2-7-21-17/h2-4,6-7,9-11H,5,8H2,1H3,(H,22,24)
• InChIKey: LYBXNPRGLVAEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8974085
• LogD (pH = 7.4): 2.8974085
• Log P: 2.8974085
• 摩尔折射率: 120.0629 cm^3
• 极化性: 38.197914 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.82
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5