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

• ChemBase编号: 725558
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: O1c2c(cc(CN(Cc3ncc[nH]3)C)cc2)CC1C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C15H19N3O/c1-11-7-13-8-12(3-4-14(13)19-11)9-18(2)10-15-16-5-6-17-15/h3-6,8,11H,7,9-10H2,1-2H3,(H,16,17)
• InChIKey: BIGUXYGFOHZYMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71111506
• LogD (pH = 7.4): 1.7948257
• Log P: 1.8926044
• 摩尔折射率: 75.6867 cm^3
• 极化性: 29.177526 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: 2.12
• LOG S: -1.88
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4