[2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[3-(5-methylfuran-2-yl)phenyl]methyl}amine

• ChemBase编号: 590635
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(oc(cc1)C)c1cc(CN(C(c2ncccc2)COC)C)ccc1
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cccc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C21H24N2O2/c1-16-10-11-21(25-16)18-8-6-7-17(13-18)14-23(2)20(15-24-3)19-9-4-5-12-22-19/h4-13,20H,14-15H2,1-3H3
• InChIKey: OAAPYOLMHQLDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[3-(5-methylfuran-2-yl)phenyl]methyl}amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[3-(5-methylfuran-2-yl)phenyl]methyl}amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl[3-(5-methyl-2-furyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9755336
• LogD (pH = 7.4): 3.4004903
• Log P: 3.5749292
• 摩尔折射率: 99.9998 cm^3
• 极化性: 40.07272 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: 3.19
• LOG S: -2.07
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7