{[5-(oxan-2-yl)furan-2-yl]methyl}(propyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 795387
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(oc(cc1)CN(Cc1cnccc1)CCC)C1OCCCC1
• Canonical SMILES: CCCN(Cc1ccc(o1)C1CCCCO1)Cc1cccnc1
• InChI: InChI=1S/C19H26N2O2/c1-2-11-21(14-16-6-5-10-20-13-16)15-17-8-9-19(23-17)18-7-3-4-12-22-18/h5-6,8-10,13,18H,2-4,7,11-12,14-15H2,1H3
• InChIKey: BKPHIHMOJBBTCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(oxan-2-yl)furan-2-yl]methyl}(propyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[5-(oxan-2-yl)furan-2-yl]methyl}(propyl)(pyridin-3-ylmethyl)amine
• 别名: N-(pyridin-3-ylmethyl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66259795
• LogD (pH = 7.4): 2.4186263
• Log P: 3.0669312
• 摩尔折射率: 91.9767 cm^3
• 极化性: 35.783154 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.62
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7