N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-[5-(thiophen-2-yl)furan-2-yl]propanamide

• ChemBase编号: 573535
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: c1(oc(cc1)CCC(=O)NCc1cc(=O)[nH]cn1)c1sccc1
• Canonical SMILES: O=C(NCc1nc[nH]c(=O)c1)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C16H15N3O3S/c20-15(17-9-11-8-16(21)19-10-18-11)6-4-12-3-5-13(22-12)14-2-1-7-23-14/h1-3,5,7-8,10H,4,6,9H2,(H,17,20)(H,18,19,21)
• InChIKey: TZHRZEGUCRCHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• IUPAC传统名: N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• 别名: N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-[5-(2-thienyl)-2-furyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.422308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8369048
• LogD (pH = 7.4): 0.83333105
• Log P: 0.8369671
• 摩尔折射率: 87.0947 cm^3
• 极化性: 33.737625 Å^3
• 极化表面积: 83.7 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: 2
• Log P: 0.75
• LOG S: -2.24
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 6