{[4-(furan-2-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 313841
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(occc1)c1ccc(CN(C(Cc2nccnc2)C)C)cc1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H21N3O/c1-15(12-18-13-20-9-10-21-18)22(2)14-16-5-7-17(8-6-16)19-4-3-11-23-19/h3-11,13,15H,12,14H2,1-2H3
• InChIKey: BGLDOBMWMUWEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(furan-2-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[4-(furan-2-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[4-(2-furyl)benzyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4922174
• LogD (pH = 7.4): 1.151372
• Log P: 2.6463025
• 摩尔折射率: 91.0226 cm^3
• 极化性: 36.648952 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.0
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6