(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine

• ChemBase编号: 344459
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1([nH]c(nc1C)CC)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C17H23N3O2/c1-4-17-18-12(2)14(19-17)10-20(3)9-13-11-21-15-7-5-6-8-16(15)22-13/h5-8,13H,4,9-11H2,1-3H3,(H,18,19)
• InChIKey: HFFDLPFDVJRWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 14.4636545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1616234
• LogD (pH = 7.4): 1.7017348
• Log P: 2.045765
• 摩尔折射率: 85.8087 cm^3
• 极化性: 33.462948 Å^3
• 极化表面积: 50.38 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: 2.78
• LOG S: -2.76
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5