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

• ChemBase编号: 430287
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: n1c(onc1c1ccccc1)C(NCc1c(nn(c1)C)c1cc2c(OCCO2)cc1)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNC(c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C23H23N5O3/c1-15(23-25-22(27-31-23)16-6-4-3-5-7-16)24-13-18-14-28(2)26-21(18)17-8-9-19-20(12-17)30-11-10-29-19/h3-9,12,14-15,24H,10-11,13H2,1-2H3
• InChIKey: GXDRTEMKMJDMJL-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}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5227666
• LogD (pH = 7.4): 3.7975538
• Log P: 3.910824
• 摩尔折射率: 138.3917 cm^3
• 极化性: 46.178257 Å^3
• 极化表面积: 87.23 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: 8
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.56
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6