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

• ChemBase编号: 842816
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: c1(nonc1C)OCCNC(=O)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C15H19N5O4/c1-10-14(20-24-19-10)23-7-6-17-15(22)18-12-5-3-4-11(8-12)9-13(21)16-2/h3-5,8H,6-7,9H2,1-2H3,(H,16,21)(H2,17,18,22)
• InChIKey: CNCXTLCVEYBAFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.498478
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.114291035
• LogD (pH = 7.4): 0.114290714
• Log P: 0.11429104
• 摩尔折射率: 88.3487 cm^3
• 极化性: 32.188923 Å^3
• 极化表面积: 118.38 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: 6
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.78
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 7