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

• ChemBase编号: 466109
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN(Cc1ncccc1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN(Cc1ccccn1)C
• InChI: InChI=1S/C18H22N2O/c1-20(13-17-8-3-4-9-19-17)12-16-10-14-6-5-7-15(14)11-18(16)21-2/h3-4,8-11H,5-7,12-13H2,1-2H3
• InChIKey: CIISUWMVGXZHAR-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)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-methyl-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.18376
• LogD (pH = 7.4): 3.2831743
• Log P: 3.3529294
• 摩尔折射率: 85.8786 cm^3
• 极化性: 33.25007 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -1.85
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5