[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 477041
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1n(cc(c1)CCN(Cc1c(cc2c(c1)CCC2)OC)C)C
• Canonical SMILES: COc1cc2CCCc2cc1CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H25N3O/c1-20(8-7-14-11-19-21(2)12-14)13-17-9-15-5-4-6-16(15)10-18(17)22-3/h9-12H,4-8,13H2,1-3H3
• InChIKey: CIQYZNXPZOYZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.287306
• LogD (pH = 7.4): 2.0285804
• Log P: 3.2056513
• 摩尔折射率: 102.2161 cm^3
• 极化性: 34.464916 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: 3.07
• LOG S: -3.0
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6