N-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine

• ChemBase编号: 742138
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(ccn1)CCNc1c(cncc1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N4O2/c1-14-13-20-5-4-16(14)21-6-8-23-9-7-22-19(23)15-2-3-17-18(12-15)25-11-10-24-17/h2-5,7,9,12-13H,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: XWNLELYPTKQKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine
• IUPAC传统名: N-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]ethyl}-3-methylpyridin-4-amine
• 别名: N-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6053333
• LogD (pH = 7.4): 1.2330489
• Log P: 2.1866026
• 摩尔折射率: 107.1356 cm^3
• 极化性: 36.910515 Å^3
• 极化表面积: 61.2 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: 1
• Log P: 2.99
• LOG S: -4.21
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 5