(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(2-phenoxypyridin-3-yl)methyl]amine

• ChemBase编号: 851836
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c(CNCc2cc3c(OCCO3)cc2)cccn1)Oc1ccccc1
• Canonical SMILES: c1ccc(cc1)Oc1ncccc1CNCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N2O3/c1-2-6-18(7-3-1)26-21-17(5-4-10-23-21)15-22-14-16-8-9-19-20(13-16)25-12-11-24-19/h1-10,13,22H,11-12,14-15H2
• InChIKey: JNXWHZGWXVBRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(2-phenoxypyridin-3-yl)methyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(2-phenoxy-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): 1.1174523
• LogD (pH = 7.4): 2.8510303
• Log P: 3.6462727
• 摩尔折射率: 99.2734 cm^3
• 极化性: 38.868107 Å^3
• 极化表面积: 52.61 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.11
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 6