2-(carbamoylamino)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 599710
• 分子式: C15H15FN4O2
• 平均质量: 302.3036032
• 单一同位素质量: 302.11790396
• SMILES: C(=O)(NCC(=O)NC(c1ccc(cc1)F)c1ccncc1)N
• Canonical SMILES: NC(=O)NCC(=O)NC(c1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C15H15FN4O2/c16-12-3-1-10(2-4-12)14(11-5-7-18-8-6-11)20-13(21)9-19-15(17)22/h1-8,14H,9H2,(H,20,21)(H3,17,19,22)
• InChIKey: DEJOLGKIJIHPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(4-fluorophenyl)(pyridin-4-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 11.911354
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.08201716
• LogD (pH = 7.4): 0.18672726
• Log P: 0.18830177
• 摩尔折射率: 77.7977 cm^3
• 极化性: 29.653898 Å^3
• 极化表面积: 97.11 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: -0.07
• LOG S: -1.35
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5