3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide

• ChemBase编号: 678605
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(on1)CCC(=O)NCCN1C(=O)NCC1)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCCN1CCNC1=O
• InChI: InChI=1S/C17H21N5O3/c1-12-4-2-3-5-13(12)16-20-15(25-21-16)7-6-14(23)18-8-10-22-11-9-19-17(22)24/h2-5H,6-11H2,1H3,(H,18,23)(H,19,24)
• InChIKey: VECVCOHPVHPBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide
• 别名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.318824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2012101
• LogD (pH = 7.4): 1.2012097
• Log P: 1.2012101
• 摩尔折射率: 103.074 cm^3
• 极化性: 35.077347 Å^3
• 极化表面积: 100.36 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.11
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7