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

• ChemBase编号: 738187
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N(C(c1ncccc1)COC)(Cc1cc2c(cc1C)OCO2)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cc2OCOc2cc1C)C
• InChI: InChI=1S/C18H22N2O3/c1-13-8-17-18(23-12-22-17)9-14(13)10-20(2)16(11-21-3)15-6-4-5-7-19-15/h4-9,16H,10-12H2,1-3H3
• InChIKey: UYZVBLROFVDJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl[(6-methyl-1,3-benzodioxol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4703392
• LogD (pH = 7.4): 2.7038045
• Log P: 2.804551
• 摩尔折射率: 88.1311 cm^3
• 极化性: 34.669476 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -0.88
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6