(2,3-dihydro-1-benzofuran-5-ylmethyl)[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 502094
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(cn(nc1)C)CN(Cc1cc2c(OCC2)cc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C18H25N3O/c1-14(2)10-21(13-16-9-19-20(3)11-16)12-15-4-5-18-17(8-15)6-7-22-18/h4-5,8-9,11,14H,6-7,10,12-13H2,1-3H3
• InChIKey: SUQLJUCNSSNSBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl)isobutyl[(1-methyl-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): 0.17318124
• LogD (pH = 7.4): 1.8806442
• Log P: 3.1934962
• 摩尔折射率: 101.6337 cm^3
• 极化性: 34.61996 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.25
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6