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

• ChemBase编号: 391538
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN(CCc1ncccc1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN(CCc1ccccn1)C
• InChI: InChI=1S/C19H24N2O/c1-21(11-9-18-8-3-4-10-20-18)14-17-12-15-6-5-7-16(15)13-19(17)22-2/h3-4,8,10,12-13H,5-7,9,11,14H2,1-2H3
• InChIKey: RLDWWHAKGKCHNK-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-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-methyl-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8039303
• LogD (pH = 7.4): 2.5775692
• Log P: 3.5899422
• 摩尔折射率: 90.578 cm^3
• 极化性: 35.019436 Å^3
• 极化表面积: 25.36 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: 3.63
• LOG S: -2.15
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6