2-fluoro-5-({[1-(methoxymethyl)cyclopentyl]carbamoyl}amino)-N-methylbenzamide

• ChemBase编号: 398699
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NC2(COC)CCCC2)c1)F
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1ccc(c(c1)C(=O)NC)F
• InChI: InChI=1S/C16H22FN3O3/c1-18-14(21)12-9-11(5-6-13(12)17)19-15(22)20-16(10-23-2)7-3-4-8-16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,18,21)(H2,19,20,22)
• InChIKey: XMYVZEAGODTWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-({[1-(methoxymethyl)cyclopentyl]carbamoyl}amino)-N-methylbenzamide
• IUPAC传统名: 2-fluoro-5-({[1-(methoxymethyl)cyclopentyl]carbamoyl}amino)-N-methylbenzamide
• 别名: 2-fluoro-5-[({[1-(methoxymethyl)cyclopentyl]amino}carbonyl)amino]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.743526
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5496
• LogD (pH = 7.4): 1.5495983
• Log P: 1.5496001
• 摩尔折射率: 86.0322 cm^3
• 极化性: 31.782295 Å^3
• 极化表面积: 79.46 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: 1.27
• LOG S: -2.64
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5