(furan-2-ylmethyl)({[4-(pyrimidin-2-yloxy)phenyl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 718051
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: c1(ncccn1)Oc1ccc(CN(Cc2cscc2)Cc2occc2)cc1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C21H19N3O2S/c1-3-20(25-11-1)15-24(14-18-8-12-27-16-18)13-17-4-6-19(7-5-17)26-21-22-9-2-10-23-21/h1-12,16H,13-15H2
• InChIKey: ZJNKEIPQBBHYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[4-(pyrimidin-2-yloxy)phenyl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[4-(pyrimidin-2-yloxy)phenyl]methyl})(thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)[4-(pyrimidin-2-yloxy)benzyl](3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4764295
• LogD (pH = 7.4): 4.1104074
• Log P: 4.4598403
• 摩尔折射率: 106.1737 cm^3
• 极化性: 40.616222 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.26
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8