N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 779404
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H19FN4O2/c17-12-5-3-11(4-6-12)14(21-7-1-2-8-21)10-18-15(22)13-9-19-16(23)20-13/h3-6,9,14H,1-2,7-8,10H2,(H,18,22)(H2,19,20,23)
• InChIKey: NSJSKZZJYILDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149998
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2409724
• LogD (pH = 7.4): 0.48070967
• Log P: 0.79008377
• 摩尔折射率: 84.4281 cm^3
• 极化性: 31.831762 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 2.01
• LOG S: -3.24
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5