[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 595556
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c([nH]cc1)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1ncc[nH]1
• InChI: InChI=1S/C15H19N3O2/c1-11(18(2)10-15-16-5-6-17-15)12-3-4-13-14(9-12)20-8-7-19-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,16,17)
• InChIKey: CLNAXPXNWFWJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.618251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3057402
• LogD (pH = 7.4): 1.4176843
• Log P: 1.5235196
• 摩尔折射率: 76.8713 cm^3
• 极化性: 29.92998 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.65
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4