N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 651382
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCC2c3c(CCO2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H18N4O3S/c23-17(15-6-5-13(25-15)10-26-18-20-11-21-22-18)19-9-16-14-4-2-1-3-12(14)7-8-24-16/h1-6,11,16H,7-10H2,(H,19,23)(H,20,21,22)
• InChIKey: GAUIUVFVOLFLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.50294
• LogD (pH = 7.4): 1.4892164
• Log P: 1.5032963
• 摩尔折射率: 101.1564 cm^3
• 极化性: 37.359257 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.73
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6