(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)[(1-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 782766
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: c1(n(cnc1)C)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(Cc1cncn1C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C15H19N3O/c1-17(9-13-8-16-11-18(13)2)10-14-7-12-5-3-4-6-15(12)19-14/h3-6,8,11,14H,7,9-10H2,1-2H3
• InChIKey: KAQZPVSHGMKJPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2171297
• LogD (pH = 7.4): 1.2342058
• Log P: 1.6835549
• 摩尔折射率: 75.8617 cm^3
• 极化性: 29.099428 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.21
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4