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

• ChemBase编号: 450799
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1cscc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)Cc1cscc1
• InChI: InChI=1S/C19H21N3O2S/c1-21(10-14-5-8-25-13-14)11-16-12-22(2)20-19(16)15-3-4-17-18(9-15)24-7-6-23-17/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
• InChIKey: ZDYLYQZGGFIDDU-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)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72192043
• LogD (pH = 7.4): 2.4956617
• Log P: 3.393626
• 摩尔折射率: 110.9441 cm^3
• 极化性: 39.438374 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.13
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5