N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 496255
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C20H19N5O3S/c1-25(10-13-5-7-16(27-2)18-15(13)4-3-9-21-18)19(26)17-8-6-14(28-17)11-29-20-22-12-23-24-20/h3-9,12H,10-11H2,1-2H3,(H,22,23,24)
• InChIKey: GDUFMINNGRUCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6734633
• LogD (pH = 7.4): 1.6601703
• Log P: 1.6742756
• 摩尔折射率: 112.4143 cm^3
• 极化性: 42.890457 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.35
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7