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

• ChemBase编号: 385545
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1n(cc(c1)CCN(Cc1cc2c(OC(C2)(C)C)cc1)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CC(O2)(C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C18H25N3O/c1-18(2)10-16-9-14(5-6-17(16)22-18)12-20(3)8-7-15-11-19-21(4)13-15/h5-6,9,11,13H,7-8,10,12H2,1-4H3
• InChIKey: AJDWSSFFKCAQPU-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)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31586528
• LogD (pH = 7.4): 1.2247907
• Log P: 2.935006
• 摩尔折射率: 101.7015 cm^3
• 极化性: 34.54326 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.93
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5