(oxolan-2-ylmethyl)(thiophen-3-ylmethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 835099
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(ncnc1)c1ccc(CN(Cc2cscc2)CC2OCCC2)cc1
• Canonical SMILES: C1COC(C1)CN(Cc1cscc1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H22N4OS/c1-2-19(24-8-1)12-22(11-17-7-9-25-13-17)10-16-3-5-18(6-4-16)23-15-20-14-21-23/h3-7,9,13-15,19H,1-2,8,10-12H2
• InChIKey: FMRNJAVFNYMQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(thiophen-3-ylmethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: (oxolan-2-ylmethyl)(thiophen-3-ylmethyl){[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• 别名: (tetrahydrofuran-2-ylmethyl)(3-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): 0.597695
• LogD (pH = 7.4): 2.3719168
• Log P: 3.2374456
• 摩尔折射率: 102.1096 cm^3
• 极化性: 39.137794 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.83
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7