4-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 493218
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCOc2nonc2C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N5O4/c1-10-3-4-12(9-13(10)21-7-5-18-16(21)23)14(22)17-6-8-24-15-11(2)19-25-20-15/h3-4,9H,5-8H2,1-2H3,(H,17,22)(H,18,23)
• InChIKey: PKZFBNXVHIFNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.801415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.340088
• LogD (pH = 7.4): 0.34008816
• Log P: 0.3400882
• 摩尔折射率: 90.4854 cm^3
• 极化性: 33.02925 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6