(2-methoxyethyl)[(3-methyl-1-benzofuran-2-yl)methyl][(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 773194
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(c2c(o1)cccc2)C)CCOC
• Canonical SMILES: COCCN(Cc1oc2c(c1C)cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-17-8-6-7-9-19(17)25-20(14)13-23(10-11-24-5)12-18-15(2)21-22(4)16(18)3/h6-9H,10-13H2,1-5H3
• InChIKey: ASJBPQCNBJGKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methyl-1-benzofuran-2-yl)methyl][(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)[(3-methyl-1-benzofuran-2-yl)methyl][(trimethylpyrazol-4-yl)methyl]amine
• 别名: (2-methoxyethyl)[(3-methyl-1-benzofuran-2-yl)methyl][(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5226724
• LogD (pH = 7.4): 2.2810714
• Log P: 2.9434776
• 摩尔折射率: 112.6612 cm^3
• 极化性: 39.589085 Å^3
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.1
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 7