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

• ChemBase编号: 644661
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(cc2c(cc1C)OCCO2)CN(CCc1ccncc1)C
• Canonical SMILES: CN(Cc1cc2OCCOc2cc1C)CCc1ccncc1
• InChI: InChI=1S/C18H22N2O2/c1-14-11-17-18(22-10-9-21-17)12-16(14)13-20(2)8-5-15-3-6-19-7-4-15/h3-4,6-7,11-12H,5,8-10,13H2,1-2H3
• InChIKey: NLQPJJVSFJMIPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.649826
• LogD (pH = 7.4): 1.1050923
• Log P: 2.7366583
• 摩尔折射率: 87.81 cm^3
• 极化性: 33.909393 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.39
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5