N-(5-{[bis(2-methoxyethyl)carbamoyl]amino}-2-fluorophenyl)acetamide

• ChemBase编号: 788730
• 分子式: C15H22FN3O4
• 平均质量: 327.3512832
• 单一同位素质量: 327.15943442
• SMILES: C(=O)(Nc1cc(NC(=O)C)c(cc1)F)N(CCOC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)NC(=O)C)F)CCOC
• InChI: InChI=1S/C15H22FN3O4/c1-11(20)17-14-10-12(4-5-13(14)16)18-15(21)19(6-8-22-2)7-9-23-3/h4-5,10H,6-9H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: UQGYEQGMGGDHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[bis(2-methoxyethyl)carbamoyl]amino}-2-fluorophenyl)acetamide
• IUPAC传统名: N-(5-{[bis(2-methoxyethyl)carbamoyl]amino}-2-fluorophenyl)acetamide
• 别名: N-[5-({[bis(2-methoxyethyl)amino]carbonyl}amino)-2-fluorophenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.914702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61122394
• LogD (pH = 7.4): 0.6112115
• Log P: 0.61122406
• 摩尔折射率: 86.5575 cm^3
• 极化性: 31.602676 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.18
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8