4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 550354
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2cc(no2)c2ccccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-14-7-8-16(11-19(14)25-10-9-22-21(25)27)20(26)23-13-17-12-18(24-28-17)15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,22,27)(H,23,26)
• InChIKey: VZRQQFPQRMPKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[(3-phenyl-5-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.511897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4234605
• LogD (pH = 7.4): 2.423461
• Log P: 2.423461
• 摩尔折射率: 105.3539 cm^3
• 极化性: 40.41695 Å^3
• 极化表面积: 87.47 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: 1.24
• LOG S: -3.0
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5