(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 665256
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1c([nH]cc1C)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C15H19N3O/c1-11-8-16-15(17-11)10-18(2)9-13-7-12-5-3-4-6-14(12)19-13/h3-6,8,13H,7,9-10H2,1-2H3,(H,16,17)
• InChIKey: WRZGPZGEUHSPNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0108185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33712932
• LogD (pH = 7.4): 1.6175557
• Log P: 1.7444143
• 摩尔折射率: 75.006 cm^3
• 极化性: 29.105242 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.16
• LOG S: -2.63
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4