[5-methyl-7-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 674918
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CN)nc([nH]c1)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1c[nH]c(n1)C
• InChI: InChI=1S/C14H17N3O/c1-8-3-10-5-11(6-15)18-14(10)12(4-8)13-7-16-9(2)17-13/h3-4,7,11H,5-6,15H2,1-2H3,(H,16,17)
• InChIKey: HSHCSBLHNAVKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-methyl-7-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-methyl-7-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-methyl-7-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• Acid pKa: 13.781293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1608462
• LogD (pH = 7.4): -0.25131458
• Log P: 1.6693381
• 摩尔折射率: 70.6517 cm^3
• 极化性: 28.564394 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.16
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 2