1-methyl-4-{[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 458389
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)CC1CN(C(=O)C1)C
• Canonical SMILES: O=C1CC(CN1C)Cn1cnc(c1c1cscc1)c1ccccc1
• InChI: InChI=1S/C19H19N3OS/c1-21-10-14(9-17(21)23)11-22-13-20-18(15-5-3-2-4-6-15)19(22)16-7-8-24-12-16/h2-8,12-14H,9-11H2,1H3
• InChIKey: CQQGAOFQHMKUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-4-{[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]methyl}pyrrolidin-2-one
• 别名: 1-methyl-4-{[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3887572
• LogD (pH = 7.4): 2.5882523
• Log P: 2.5916908
• 摩尔折射率: 95.988 cm^3
• 极化性: 39.251274 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4