methyl[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 766570
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc2c(OC(C2)C)cc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C17H24N4O/c1-12(2)21-11-18-19-17(21)10-20(4)9-14-5-6-16-15(8-14)7-13(3)22-16/h5-6,8,11-13H,7,9-10H2,1-4H3
• InChIKey: DZJAYAFIAGWTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.058526
• LogD (pH = 7.4): 1.895369
• Log P: 1.9292117
• 摩尔折射率: 89.967 cm^3
• 极化性: 33.738853 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.75
• LOG S: -2.73
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5