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

• ChemBase编号: 421506
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H21N5O2S/c1-25(11-14-3-5-17-18(9-14)24-29-23-17)12-16-13-26(2)22-21(16)15-4-6-19-20(10-15)28-8-7-27-19/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: MZAQEHXILVWCJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9831973
• LogD (pH = 7.4): 2.7503128
• Log P: 3.756813
• 摩尔折射率: 124.3207 cm^3
• 极化性: 45.2561 Å^3
• 极化表面积: 65.3 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: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.87
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5