N-[3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)-4-fluorophenyl]acetamide

• ChemBase编号: 712745
• 分子式: C19H29FN4O2
• 平均质量: 364.4575632
• 单一同位素质量: 364.22745441
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1F)N(CCCN1CCCCCC1)C
• Canonical SMILES: CN(C(=O)Nc1cc(ccc1F)NC(=O)C)CCCN1CCCCCC1
• InChI: InChI=1S/C19H29FN4O2/c1-15(25)21-16-8-9-17(20)18(14-16)22-19(26)23(2)10-7-13-24-11-5-3-4-6-12-24/h8-9,14H,3-7,10-13H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: ZITZZZQPVGCAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)-4-fluorophenyl]acetamide
• IUPAC传统名: N-[3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)-4-fluorophenyl]acetamide
• 别名: N-[3-({[(3-azepan-1-ylpropyl)(methyl)amino]carbonyl}amino)-4-fluorophenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.333143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3292292
• LogD (pH = 7.4): -0.12261303
• Log P: 1.9082261
• 摩尔折射率: 104.098 cm^3
• 极化性: 38.274128 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: 2.89
• LOG S: -4.33
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6