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

• ChemBase编号: 639801
• 分子式: C18H21ClN4O4
• 平均质量: 392.83674
• 单一同位素质量: 392.12513285
• SMILES: C(=O)(N1C(CC(=O)Nc2cc(ccc2C)Cl)COCC1)Cc1nonc1C
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C)CC1COCCN1C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H21ClN4O4/c1-11-3-4-13(19)7-15(11)20-17(24)8-14-10-26-6-5-23(14)18(25)9-16-12(2)21-27-22-16/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,20,24)
• InChIKey: WCHXHOMOSPITET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.908295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4655
• LogD (pH = 7.4): 1.4654999
• Log P: 1.4655
• 摩尔折射率: 101.2233 cm^3
• 极化性: 37.670883 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 1.62
• LOG S: -3.45
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5