N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 696877
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)N2CCOCC2)cc1
• Canonical SMILES: CN1CCN(C1=O)c1ccc(cc1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C15H20N4O3/c1-17-6-7-19(15(17)21)13-4-2-12(3-5-13)16-14(20)18-8-10-22-11-9-18/h2-5H,6-11H2,1H3,(H,16,20)
• InChIKey: OTKFSGKRUNATEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]morpholine-4-carboxamide
• 别名: N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.466294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15032041
• LogD (pH = 7.4): 0.15032007
• Log P: 0.15032043
• 摩尔折射率: 82.9456 cm^3
• 极化性: 30.850067 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2