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

• ChemBase编号: 626452
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C21H28N2O3/c1-15-6-7-22-18(10-15)11-16(2)23(3)14-17-12-20-21(13-19(17)24-4)26-9-5-8-25-20/h6-7,10,12-13,16H,5,8-9,11,14H2,1-4H3
• InChIKey: UJISYXZUDOROJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-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): 0.36703995
• LogD (pH = 7.4): 2.1773694
• Log P: 3.0853453
• 摩尔折射率: 102.9796 cm^3
• 极化性: 40.106808 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: 3.3
• LOG S: -2.31
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6