2-(methylsulfanyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 506642
• 分子式: C18H16N4O2S2
• 平均质量: 384.47524
• 单一同位素质量: 384.07146777
• SMILES: c1(nc(sc1)SC)C(=O)NCC1Oc2c(cc(c3nccnc3)cc2)C1
• Canonical SMILES: CSc1scc(n1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C18H16N4O2S2/c1-25-18-22-15(10-26-18)17(23)21-8-13-7-12-6-11(2-3-16(12)24-13)14-9-19-4-5-20-14/h2-6,9-10,13H,7-8H2,1H3,(H,21,23)
• InChIKey: KYORQHFFJCQGIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.21228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.746102
• LogD (pH = 7.4): 2.7461083
• Log P: 2.7461085
• 摩尔折射率: 101.0841 cm^3
• 极化性: 40.092773 Å^3
• 极化表面积: 77.0 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: 2.93
• LOG S: -5.77
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4