N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 389164
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(C2CC(OCC2)(C)C)CC)ccc1C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-5-22(16-8-11-26-20(3,4)13-16)18(24)15-7-6-14(2)17(12-15)23-10-9-21-19(23)25/h6-7,12,16H,5,8-11,13H2,1-4H3,(H,21,25)
• InChIKey: APLNRRHZHFAZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6201872
• LogD (pH = 7.4): 1.6201874
• Log P: 1.6201874
• 摩尔折射率: 101.8354 cm^3
• 极化性: 38.60056 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4