N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 390355
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(C(=O)NC(c2ccc(cc2)C)CCO)oc(cc1)CSc1ncccn1
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C20H21N3O3S/c1-14-3-5-15(6-4-14)17(9-12-24)23-19(25)18-8-7-16(26-18)13-27-20-21-10-2-11-22-20/h2-8,10-11,17,24H,9,12-13H2,1H3,(H,23,25)
• InChIKey: VBIIJVUQRLYGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.019475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.543541
• LogD (pH = 7.4): 2.5436087
• Log P: 2.5436099
• 摩尔折射率: 106.9682 cm^3
• 极化性: 40.265587 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.94
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 8