2-(2,3-dihydro-1H-indol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxoacetamide

• ChemBase编号: 722518
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)C(=O)NCc2n[nH]c(c2)COC)c2c(CC1)cccc2
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C16H18N4O3/c1-23-10-13-8-12(18-19-13)9-17-15(21)16(22)20-7-6-11-4-2-3-5-14(11)20/h2-5,8H,6-7,9-10H2,1H3,(H,17,21)(H,18,19)
• InChIKey: VJPBEDYGCSIEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxoacetamide
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxoacetamide
• 别名: 2-(2,3-dihydro-1H-indol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.425432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3971065
• LogD (pH = 7.4): 0.39710683
• Log P: 0.3971452
• 摩尔折射率: 85.0827 cm^3
• 极化性: 32.017117 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.85
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5