2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 442969
• 分子式: C15H21FN4O2
• 平均质量: 308.3512432
• 单一同位素质量: 308.16485415
• SMILES: C1(=O)N(CCNC(=O)C(c2cc(F)ccc2)N(C)C)CCN1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C15H21FN4O2/c1-19(2)13(11-4-3-5-12(16)10-11)14(21)17-6-8-20-9-7-18-15(20)22/h3-5,10,13H,6-9H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: LIPHANZTXPYSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.529088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2904842
• LogD (pH = 7.4): 0.0075791054
• Log P: 0.12816201
• 摩尔折射率: 81.2606 cm^3
• 极化性: 30.962458 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.19
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6