4-[4-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 753084
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nnn(c1)C1CC(=O)N(C1)CC)c1cc2c(cc1OCC)CCC2
• Canonical SMILES: CCOc1cc2CCCc2cc1c1nnn(c1)C1CN(C(=O)C1)CC
• InChI: InChI=1S/C19H24N4O2/c1-3-22-11-15(10-19(22)24)23-12-17(20-21-23)16-8-13-6-5-7-14(13)9-18(16)25-4-2/h8-9,12,15H,3-7,10-11H2,1-2H3
• InChIKey: JLCFHKXJXMXONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[4-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]-1-ethylpyrrolidin-2-one
• 别名: 4-[4-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]-1-ethylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8605828
• LogD (pH = 7.4): 2.8605835
• Log P: 2.8605835
• 摩尔折射率: 107.025 cm^3
• 极化性: 37.740295 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5