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

• ChemBase编号: 677966
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H22FN3O3/c1-25(12-16-13-27-19-5-3-4-6-20(19)28-16)11-14-10-23-24-21(14)17-8-7-15(26-2)9-18(17)22/h3-10,16H,11-13H2,1-2H3,(H,23,24)
• InChIKey: HBBQIEWRICNXTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0272878
• LogD (pH = 7.4): 2.8004246
• Log P: 3.6115534
• 摩尔折射率: 104.4485 cm^3
• 极化性: 41.206158 Å^3
• 极化表面积: 59.61 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: 1
• Log P: 4.08
• LOG S: -3.31
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5