N-(1-benzofuran-2-ylmethyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 401972
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1oc2c(c1)cccc2)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)SC(C(=O)NCc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C17H17N3O3S/c1-10-7-15(21)20-17(19-10)24-11(2)16(22)18-9-13-8-12-5-3-4-6-14(12)23-13/h3-8,11H,9H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: LYKWPXNOPLMOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzofuran-2-ylmethyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-(1-benzofuran-2-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: N-(1-benzofuran-2-ylmethyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.695637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0224085
• LogD (pH = 7.4): 2.0037065
• Log P: 2.022654
• 摩尔折射率: 93.8643 cm^3
• 极化性: 36.5428 Å^3
• 极化表面积: 83.7 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.76
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5