[(6-chloropyridin-3-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 494476
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: c1(oc(cc1)CN(Cc1cnc(Cl)cc1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-20(11-13-5-8-17(18)19-10-13)12-14-6-7-16(22-14)15-4-2-3-9-21-15/h5-8,10,15H,2-4,9,11-12H2,1H3
• InChIKey: ZOBQSRKZFKMHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloropyridin-3-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: 1-(6-chloropyridin-3-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2401611
• LogD (pH = 7.4): 2.770017
• Log P: 3.011823
• 摩尔折射率: 88.5702 cm^3
• 极化性: 34.032703 Å^3
• 极化表面积: 38.5 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: 2.71
• LOG S: -2.85
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5