[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 418551
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c12c(OCO2)cc(cc1OC)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: COc1cc(CN(C(Cc2nccc(c2)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C19H24N2O3/c1-13-5-6-20-16(7-13)8-14(2)21(3)11-15-9-17(22-4)19-18(10-15)23-12-24-19/h5-7,9-10,14H,8,11-12H2,1-4H3
• InChIKey: SIXMCWGCGZAUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.051525112
• LogD (pH = 7.4): 1.7828394
• Log P: 3.1354866
• 摩尔折射率: 92.9237 cm^3
• 极化性: 36.42177 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: 2.94
• LOG S: -1.8
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6