2-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 504732
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CN)cn(nc1)CC(=O)NC
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cnn(c1)CC(=O)NC
• InChI: InChI=1S/C16H20N4O2/c1-10-3-11-5-13(6-17)22-16(11)14(4-10)12-7-19-20(8-12)9-15(21)18-2/h3-4,7-8,13H,5-6,9,17H2,1-2H3,(H,18,21)
• InChIKey: GUXRNEIQBLNDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]pyrazol-1-yl}-N-methylacetamide
• 别名: 2-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.316102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.364063
• LogD (pH = 7.4): -1.2786916
• Log P: 0.6014699
• 摩尔折射率: 95.3351 cm^3
• 极化性: 33.50186 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.76
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 4