[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amine

• ChemBase编号: 643866
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N(C(c1ncccc1)COC)(Cc1cc2c(cc1C)OCCO2)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C19H24N2O3/c1-14-10-18-19(24-9-8-23-18)11-15(14)12-21(2)17(13-22-3)16-6-4-5-7-20-16/h4-7,10-11,17H,8-9,12-13H2,1-3H3
• InChIKey: PSYSBAQLOSHMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3258407
• LogD (pH = 7.4): 2.5859475
• Log P: 2.69445
• 摩尔折射率: 93.3216 cm^3
• 极化性: 36.513874 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: 1.79
• LOG S: -0.82
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6