{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 427939
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H24N4O2/c1-27(14-18-5-3-7-21-20(18)6-4-10-25-21)15-19-16-28(2)26-24(19)17-8-9-22-23(13-17)30-12-11-29-22/h3-10,13,16H,11-12,14-15H2,1-2H3
• InChIKey: PZHXHZYDODJADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5759306
• LogD (pH = 7.4): 2.1775024
• Log P: 3.7708387
• 摩尔折射率: 127.7596 cm^3
• 极化性: 47.47293 Å^3
• 极化表面积: 52.41 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: 3.5
• LOG S: -3.12
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5