(2-methoxyethyl)({[2-(5-methylfuran-2-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 787500
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: c1(oc(cc1)C)c1c(CN(CC2OCCC2)CCOC)cccc1
• Canonical SMILES: COCCN(Cc1ccccc1c1ccc(o1)C)CC1CCCO1
• InChI: InChI=1S/C20H27NO3/c1-16-9-10-20(24-16)19-8-4-3-6-17(19)14-21(11-13-22-2)15-18-7-5-12-23-18/h3-4,6,8-10,18H,5,7,11-15H2,1-2H3
• InChIKey: YWMNXMIUZQOKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[2-(5-methylfuran-2-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({[2-(5-methylfuran-2-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (2-methoxyethyl)[2-(5-methyl-2-furyl)benzyl](tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15119989
• LogD (pH = 7.4): 1.849221
• Log P: 3.1932895
• 摩尔折射率: 96.5757 cm^3
• 极化性: 38.681164 Å^3
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.95
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 8