1-ethyl-4-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 763201
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(CC2CN(C(=O)C2)CC)ccn1
• Canonical SMILES: CCN1CC(CC1=O)Cn1ccnc1c1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H25N3O2/c1-3-22-12-14(9-19(22)24)13-23-8-7-21-20(23)17-10-15-5-4-6-16(15)11-18(17)25-2/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3
• InChIKey: AFVHBUMQHLOEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9915962
• LogD (pH = 7.4): 2.430742
• Log P: 2.4425392
• 摩尔折射率: 108.2989 cm^3
• 极化性: 37.935402 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.63
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5