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

• ChemBase编号: 404571
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c2c(CN(C(c3cc4c(OCCO4)cc3)C)C)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H23N3O3/c1-15(16-7-8-20-21(11-16)28-10-9-27-20)26(2)14-18-13-24-25-23(18)22-12-17-5-3-4-6-19(17)29-22/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,24,25)
• InChIKey: DQOKJQILRLFNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine
• IUPAC传统名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine
• 别名: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.62109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.092932
• LogD (pH = 7.4): 2.8404977
• Log P: 3.9852076
• 摩尔折射率: 111.7597 cm^3
• 极化性: 45.305977 Å^3
• 极化表面积: 63.52 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: 1
• Log P: 4.64
• LOG S: -3.9
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 5