3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase编号: 345504
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cccc2c1oc(c2C)CC
• InChI: InChI=1S/C18H22N4O3/c1-4-16-11(2)14-6-5-7-15(17(14)25-16)20-18(23)19-9-12-8-13(10-24-3)22-21-12/h5-8H,4,9-10H2,1-3H3,(H,21,22)(H2,19,20,23)
• InChIKey: KNIPLPBLVHJLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC传统名: 3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• 别名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.34804
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4015832
• LogD (pH = 7.4): 2.4015746
• Log P: 2.401622
• 摩尔折射率: 97.2728 cm^3
• 极化性: 36.862732 Å^3
• 极化表面积: 92.18 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: 4
• 质子供体: 3
• Log P: 2.63
• LOG S: -3.94
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 6