[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl][(1,2-dimethyl-1H-imidazol-5-yl)methyl]methylamine

• ChemBase编号: 476461
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(c(nc1)C)C)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1cnc(n1C)C
• InChI: InChI=1S/C17H23N3O2/c1-12(19(3)11-15-10-18-13(2)20(15)4)14-5-6-16-17(9-14)22-8-7-21-16/h5-6,9-10,12H,7-8,11H2,1-4H3
• InChIKey: XYXVSGJTFAQYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl][(1,2-dimethyl-1H-imidazol-5-yl)methyl]methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl][(2,3-dimethylimidazol-4-yl)methyl]methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45269015
• LogD (pH = 7.4): 1.2322454
• Log P: 1.7170951
• 摩尔折射率: 86.7592 cm^3
• 极化性: 33.453293 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.68
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4