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

• ChemBase编号: 603557
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CCC1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)CCC1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-23(8-5-16-6-9-25-10-7-16)14-18-15-24(2)22-21(18)17-3-4-19-20(13-17)27-12-11-26-19/h3-4,13,15-16H,5-12,14H2,1-2H3
• InChIKey: DVTJNSLQQORJAF-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)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6700598
• LogD (pH = 7.4): 0.7137606
• Log P: 2.6771126
• 摩尔折射率: 117.1972 cm^3
• 极化性: 42.21364 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.51
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6