N-{3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase编号: 480956
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: c1(nonc1C)OCCNC(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H20N4O5/c1-3-14(21)18-12-5-4-6-13(9-12)24-10-15(22)17-7-8-23-16-11(2)19-25-20-16/h4-6,9H,3,7-8,10H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: IMVXRQFPPXWJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC传统名: N-{3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}carbamoyl)methoxy]phenyl}propanamide
• 别名: N-{3-[2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)-2-oxoethoxy]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.614318
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6072601
• LogD (pH = 7.4): 0.60725987
• Log P: 0.6072601
• 摩尔折射率: 90.6424 cm^3
• 极化性: 33.584595 Å^3
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.56
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 9