N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 780213
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(C(c2ncccc2)C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-13-7-8-15(12-17(13)23-11-10-21-19(23)25)18(24)22(3)14(2)16-6-4-5-9-20-16/h4-9,12,14H,10-11H2,1-3H3,(H,21,25)
• InChIKey: DUEIZTQPMAIHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(pyridin-2-yl)ethyl]benzamide
• 别名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-(1-pyridin-2-ylethyl)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): 1.7475548
• LogD (pH = 7.4): 1.7618923
• Log P: 1.7620785
• 摩尔折射率: 95.9817 cm^3
• 极化性: 36.271946 Å^3
• 极化表面积: 65.54 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: -0.1
• LOG S: -1.59
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4