N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 545552
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCC2OCCN(C2)C)ccc1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C17H24N4O3/c1-20-9-10-24-15(12-20)5-6-18-16(22)13-3-2-4-14(11-13)21-8-7-19-17(21)23/h2-4,11,15H,5-10,12H2,1H3,(H,18,22)(H,19,23)
• InChIKey: MKGRSWKTNUZBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.59616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9060876
• LogD (pH = 7.4): -0.42140538
• Log P: -0.21218492
• 摩尔折射率: 91.2456 cm^3
• 极化性: 34.695915 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.17
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5