[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 357944
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: O1c2c(CC1(C)C)cc(CN(C(c1ncncc1)C)C)cc2
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H23N3O/c1-13(16-7-8-19-12-20-16)21(4)11-14-5-6-17-15(9-14)10-18(2,3)22-17/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: FSGBPEMJHZKMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3902733
• LogD (pH = 7.4): 2.7856362
• Log P: 2.9452105
• 摩尔折射率: 88.6791 cm^3
• 极化性: 34.262344 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.58
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4