(2,3-dihydro-1-benzofuran-5-ylmethyl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 362854
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(Oc2c(OC)cccc2)c(CNCc2cc3c(OCC3)cc2)cccn1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H22N2O3/c1-25-20-6-2-3-7-21(20)27-22-18(5-4-11-24-22)15-23-14-16-8-9-19-17(13-16)10-12-26-19/h2-9,11,13,23H,10,12,14-15H2,1H3
• InChIKey: BEPIWNMRXQKEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl){[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2208273
• LogD (pH = 7.4): 2.9435346
• Log P: 3.857686
• 摩尔折射率: 104.552 cm^3
• 极化性: 40.632286 Å^3
• 极化表面积: 52.61 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 6