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

• ChemBase编号: 523159
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCN2C(=O)NCC2)ccc1C
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C16H21N5O3/c1-11-2-3-12(10-13(11)21-9-6-19-16(21)24)14(22)17-4-7-20-8-5-18-15(20)23/h2-3,10H,4-9H2,1H3,(H,17,22)(H,18,23)(H,19,24)
• InChIKey: MUUSPMYDIBFLML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484367
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6544902
• LogD (pH = 7.4): -0.6544903
• Log P: -0.65448993
• 摩尔折射率: 88.5523 cm^3
• 极化性: 32.95689 Å^3
• 极化表面积: 93.78 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: 3
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.38
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5