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

• ChemBase编号: 514366
• 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)c1nccnc1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H16N4O2S/c1-12-8-14-9-13(2-3-17(14)25-12)18(24)22-5-4-15-11-26-19(23-15)16-10-20-6-7-21-16/h2-3,6-11H,4-5H2,1H3,(H,22,24)
• InChIKey: IUZDYXWVBQOHHK-UHFFFAOYSA-N

名称和登记号

名称

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

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: 14.827078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0832722
• LogD (pH = 7.4): 2.0832732
• Log P: 2.0832732
• 摩尔折射率: 108.4379 cm^3
• 极化性: 38.855453 Å^3
• 极化表面积: 80.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.54
• 极化表面积: 80.91 Å^2