{[5-(3-chlorophenyl)furan-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 706441
• 分子式: C17H16ClN3O
• 平均质量: 313.78144
• 单一同位素质量: 313.09818983
• SMILES: c1(oc(cc1)CN(Cc1nccnc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1ccc(o1)c1cccc(c1)Cl)Cc1cnccn1
• InChI: InChI=1S/C17H16ClN3O/c1-21(11-15-10-19-7-8-20-15)12-16-5-6-17(22-16)13-3-2-4-14(18)9-13/h2-10H,11-12H2,1H3
• InChIKey: GNPMFQHYPCIYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(3-chlorophenyl)furan-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[5-(3-chlorophenyl)furan-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[5-(3-chlorophenyl)-2-furyl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4871399
• LogD (pH = 7.4): 2.466551
• Log P: 2.5167606
• 摩尔折射率: 86.5867 cm^3
• 极化性: 34.858227 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.02
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5