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

• ChemBase编号: 318437
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C20H21N3O3/c1-23(13-15-11-21-16-5-3-4-6-17(16)22-15)12-14-9-19-20(10-18(14)24-2)26-8-7-25-19/h3-6,9-11H,7-8,12-13H2,1-2H3
• InChIKey: VSQRZHUEMDXUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(quinoxalin-2-ylmethyl)amine
• 别名: 1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6587873
• LogD (pH = 7.4): 2.3777368
• Log P: 2.4018815
• 摩尔折射率: 97.5041 cm^3
• 极化性: 39.52392 Å^3
• 极化表面积: 56.71 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: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.84
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5