2-[3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 419604
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(Nc1cc(CC(=O)NC)ccc1)N(CCCN1CCCCCC1)C
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)N(CCCN1CCCCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-21-19(25)16-17-9-7-10-18(15-17)22-20(26)23(2)11-8-14-24-12-5-3-4-6-13-24/h7,9-10,15H,3-6,8,11-14,16H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: JGYJBJIOPSUDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-[3-({[(3-azepan-1-ylpropyl)(methyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.3751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6551918
• LogD (pH = 7.4): -0.44865498
• Log P: 1.7527835
• 摩尔折射率: 107.0451 cm^3
• 极化性: 40.443726 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.11
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7