methyl({[3-(5-methylfuran-2-yl)phenyl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 703336
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(oc(cc1)C)c1cc(CN(Cc2nccnc2)C)ccc1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H19N3O/c1-14-6-7-18(22-14)16-5-3-4-15(10-16)12-21(2)13-17-11-19-8-9-20-17/h3-11H,12-13H2,1-2H3
• InChIKey: HUBGIKYYDUKXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(5-methylfuran-2-yl)phenyl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(5-methylfuran-2-yl)phenyl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-[3-(5-methyl-2-furyl)phenyl]-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): 0.8943185
• LogD (pH = 7.4): 2.0992668
• Log P: 2.192276
• 摩尔折射率: 87.0541 cm^3
• 极化性: 34.798683 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: 2.88
• LOG S: -2.79
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5