N-[4-methoxy-3-({[4-(morpholin-4-yl)butan-2-yl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 404718
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1OC)NC(CCN1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(CCN1CCOCC1)C)NC(=O)C
• InChI: InChI=1S/C18H28N4O4/c1-13(6-7-22-8-10-26-11-9-22)19-18(24)21-16-12-15(20-14(2)23)4-5-17(16)25-3/h4-5,12-13H,6-11H2,1-3H3,(H,20,23)(H2,19,21,24)
• InChIKey: CTHOXILROQYZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-3-({[4-(morpholin-4-yl)butan-2-yl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[4-methoxy-3-({[4-(morpholin-4-yl)butan-2-yl]carbamoyl}amino)phenyl]acetamide
• 别名: N-[4-methoxy-3-({[(1-methyl-3-morpholin-4-ylpropyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.823932
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1786762
• LogD (pH = 7.4): 0.27037477
• Log P: 0.45780465
• 摩尔折射率: 102.1984 cm^3
• 极化性: 38.155376 Å^3
• 极化表面积: 91.93 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: 5
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.58
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7