(2-methoxyethyl)(thiophen-2-ylmethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 786775
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1(ncnc1)c1ccc(CN(Cc2sccc2)CCOC)cc1
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H20N4OS/c1-22-9-8-20(12-17-3-2-10-23-17)11-15-4-6-16(7-5-15)21-14-18-13-19-21/h2-7,10,13-14H,8-9,11-12H2,1H3
• InChIKey: VWJYJNIZEGOSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(thiophen-2-ylmethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)(thiophen-2-ylmethyl){[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• 别名: (2-methoxyethyl)(2-thienylmethyl)[4-(1H-1,2,4-triazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14780681
• LogD (pH = 7.4): 1.9167005
• Log P: 2.9043205
• 摩尔折射率: 94.6825 cm^3
• 极化性: 36.185562 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.15
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8