N-[3-(morpholin-4-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 436895
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCCCN1CCOCC1
• InChI: InChI=1S/C17H22N4O3S/c22-16(18-7-2-8-21-9-11-23-12-10-21)15-4-3-14(24-15)13-25-17-19-5-1-6-20-17/h1,3-6H,2,7-13H2,(H,18,22)
• InChIKey: SDVQUMCZIIJEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6582215
• LogD (pH = 7.4): 0.62165415
• Log P: 0.73619425
• 摩尔折射率: 98.4455 cm^3
• 极化性: 37.174683 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.66
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8