[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 826110
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: O1c2c(CC1(C)C)cc(CN(C(Cc1nccnc1)C)C)cc2
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H25N3O/c1-14(9-17-12-20-7-8-21-17)22(4)13-15-5-6-18-16(10-15)11-19(2,3)23-18/h5-8,10,12,14H,9,11,13H2,1-4H3
• InChIKey: UBKSTBFKQFEVAT-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-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6747407
• LogD (pH = 7.4): 0.9259445
• Log P: 2.5181994
• 摩尔折射率: 92.3253 cm^3
• 极化性: 36.028027 Å^3
• 极化表面积: 38.25 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: 2.89
• LOG S: -2.93
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5