N-methyl-2-(4-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}morpholin-3-yl)acetamide

• ChemBase编号: 795479
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(noc1CCCC(=O)N1C(CC(=O)NC)COCC1)c1cc(ccc1)C
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)CCCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C20H26N4O4/c1-14-5-3-6-15(11-14)20-22-18(28-23-20)7-4-8-19(26)24-9-10-27-13-16(24)12-17(25)21-2/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: ZUGDCTQCEUIOAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}morpholin-3-yl)acetamide
• IUPAC传统名: N-methyl-2-(4-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}morpholin-3-yl)acetamide
• 别名: N-methyl-2-(4-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.292644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6782752
• LogD (pH = 7.4): 1.6782753
• Log P: 1.6782753
• 摩尔折射率: 114.9246 cm^3
• 极化性: 40.1499 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 1.65
• LOG S: -3.43
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7