(furan-2-ylmethyl)(1H-imidazol-4-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 583372
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: n1c(c[nH]c1)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: s1ccc(c1)CN(Cc1nc[nH]c1)Cc1ccco1
• InChI: InChI=1S/C14H15N3OS/c1-2-14(18-4-1)9-17(7-12-3-5-19-10-12)8-13-6-15-11-16-13/h1-6,10-11H,7-9H2,(H,15,16)
• InChIKey: VTQOPEIDCWKLJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(1H-imidazol-4-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)(1H-imidazol-4-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)(1H-imidazol-4-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.908311
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0860916
• LogD (pH = 7.4): 2.1054444
• Log P: 2.1672792
• 摩尔折射率: 75.7552 cm^3
• 极化性: 28.891626 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.95
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 6