2-methoxy-N-methyl-5-({[3-(morpholin-4-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 551504
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCCCN2CCOCC2)c1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C17H26N4O4/c1-18-16(22)14-12-13(4-5-15(14)24-2)20-17(23)19-6-3-7-21-8-10-25-11-9-21/h4-5,12H,3,6-11H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: YDSGKEXKGYZJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-5-({[3-(morpholin-4-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N-methyl-5-({[3-(morpholin-4-yl)propyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N-methyl-5-({[(3-morpholin-4-ylpropyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.465453
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5992763
• LogD (pH = 7.4): -0.25837985
• Log P: -0.12216438
• 摩尔折射率: 96.8917 cm^3
• 极化性: 36.12236 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: -0.38
• LOG S: -2.74
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7