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

• ChemBase编号: 438183
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c(CN(C(c2cc3c(OCCO3)cc2)C)C)c[nH]c1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1c[nH]cn1
• InChI: InChI=1S/C15H19N3O2/c1-11(18(2)9-13-8-16-10-17-13)12-3-4-14-15(7-12)20-6-5-19-14/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,16,17)
• InChIKey: ORYLRLIKEJVYHY-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-4-ylmethyl)methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](1H-imidazol-4-ylmethyl)methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1H-imidazol-4-ylmethyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.908515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07704972
• LogD (pH = 7.4): 1.2924522
• Log P: 1.5318251
• 摩尔折射率: 77.0221 cm^3
• 极化性: 29.929188 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: 1.48
• LOG S: -1.45
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4