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

• ChemBase编号: 457362
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H23N3O/c1-13-5-6-18-17(9-13)15(3)19(23-18)12-22(4)14(2)10-16-11-20-7-8-21-16/h5-9,11,14H,10,12H2,1-4H3
• InChIKey: BOORDPFJEMMNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1-benzofuran-2-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(3,5-dimethyl-1-benzofuran-2-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21875508
• LogD (pH = 7.4): 1.3060459
• Log P: 3.044798
• 摩尔折射率: 92.2965 cm^3
• 极化性: 36.725456 Å^3
• 极化表面积: 42.16 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: 3.3
• LOG S: -3.27
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5