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

• ChemBase编号: 765201
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: n1c(noc1C(NC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C)c1ncccc1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C20H20N6O3/c1-12-6-7-14(11-16(12)26-10-9-22-20(26)28)18(27)23-13(2)19-24-17(25-29-19)15-5-3-4-8-21-15/h3-8,11,13H,9-10H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: DDBWZWBUBQZZFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.194473
• LogD (pH = 7.4): 2.194473
• Log P: 2.194473
• 摩尔折射率: 116.5894 cm^3
• 极化性: 39.871616 Å^3
• 极化表面积: 113.25 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: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.7
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 5