2-[(furan-3-ylmethyl)(pyridin-2-ylmethyl)amino]-2-methylpropan-1-ol

• ChemBase编号: 469854
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N(Cc1cocc1)(C(CO)(C)C)Cc1ncccc1
• Canonical SMILES: OCC(N(Cc1ccccn1)Cc1cocc1)(C)C
• InChI: InChI=1S/C15H20N2O2/c1-15(2,12-18)17(9-13-6-8-19-11-13)10-14-5-3-4-7-16-14/h3-8,11,18H,9-10,12H2,1-2H3
• InChIKey: BSNJHXQBYWEGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(furan-3-ylmethyl)(pyridin-2-ylmethyl)amino]-2-methylpropan-1-ol
• IUPAC传统名: 2-[(furan-3-ylmethyl)(pyridin-2-ylmethyl)amino]-2-methylpropan-1-ol
• 别名: 2-[(3-furylmethyl)(pyridin-2-ylmethyl)amino]-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.786334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.127329
• LogD (pH = 7.4): 1.5004601
• Log P: 1.6502104
• 摩尔折射率: 74.3969 cm^3
• 极化性: 29.075094 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 1.56
• LOG S: -0.12
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6