N-[(2-ethoxypyridin-3-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 737290
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(nccc2)OCC)ccc1C
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H22N4O3/c1-3-26-18-15(5-4-8-20-18)12-22-17(24)14-7-6-13(2)16(11-14)23-10-9-21-19(23)25/h4-8,11H,3,9-10,12H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: PNMIRVXIPZRJJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.692495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6811492
• LogD (pH = 7.4): 1.6817528
• Log P: 1.6817605
• 摩尔折射率: 98.6386 cm^3
• 极化性: 36.96957 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.55
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6