[(2-fluorophenyl)methyl](2-methoxyethyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine

• ChemBase编号: 749791
• 分子式: C18H21FN4O2S
• 平均质量: 376.4483432
• 单一同位素质量: 376.13692515
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H21FN4O2S/c1-22-13-20-21-18(22)26-17-8-7-15(25-17)12-23(9-10-24-2)11-14-5-3-4-6-16(14)19/h3-8,13H,9-12H2,1-2H3
• InChIKey: OAXRDZVRYRMPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC传统名: [(2-fluorophenyl)methyl](2-methoxyethyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• 别名: (2-fluorobenzyl)(2-methoxyethyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6392499
• LogD (pH = 7.4): 2.8160684
• Log P: 2.9021337
• 摩尔折射率: 102.3425 cm^3
• 极化性: 38.26183 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.95
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9