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

• ChemBase编号: 636187
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nc(no2)COC)ccc1C
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H21N5O4/c1-11-3-4-12(9-13(11)22-8-7-19-17(22)24)16(23)18-6-5-15-20-14(10-25-2)21-26-15/h3-4,9H,5-8,10H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: MAUDBFLZJXBXIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.822737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6345021
• LogD (pH = 7.4): 0.6345023
• Log P: 0.6345023
• 摩尔折射率: 94.9905 cm^3
• 极化性: 34.932762 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.61
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7