N-[4-(morpholin-4-yl)butan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 593794
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(C(=O)NC(CCN2CCOCC2)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CC(NC(=O)c1ccc(o1)CSc1nnc[nH]1)CCN1CCOCC1
• InChI: InChI=1S/C16H23N5O3S/c1-12(4-5-21-6-8-23-9-7-21)19-15(22)14-3-2-13(24-14)10-25-16-17-11-18-20-16/h2-3,11-12H,4-10H2,1H3,(H,19,22)(H,17,18,20)
• InChIKey: DJHGRWPEGKBSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(morpholin-4-yl)butan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[4-(morpholin-4-yl)butan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(1-methyl-3-morpholin-4-ylpropyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 7.0390854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.551024
• LogD (pH = 7.4): -0.17037016
• Log P: -0.095904835
• 摩尔折射率: 98.8983 cm^3
• 极化性: 36.766254 Å^3
• 极化表面积: 96.28 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: 2
• Log P: 0.16
• LOG S: -3.31
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 8