2-{4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]morpholin-3-yl}-N-(3,5-dimethylphenyl)acetamide

• ChemBase编号: 754105
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(CC(=O)N2C(CC(=O)Nc3cc(cc(c3)C)C)COCC2)c(onc1C)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cc1c(C)noc1C)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H27N3O4/c1-13-7-14(2)9-17(8-13)22-20(25)10-18-12-27-6-5-24(18)21(26)11-19-15(3)23-28-16(19)4/h7-9,18H,5-6,10-12H2,1-4H3,(H,22,25)
• InChIKey: BFGZWJYBLUJHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]morpholin-3-yl}-N-(3,5-dimethylphenyl)acetamide
• IUPAC传统名: 2-{4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]morpholin-3-yl}-N-(3,5-dimethylphenyl)acetamide
• 别名: 2-{4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-morpholinyl}-N-(3,5-dimethylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.154071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9642404
• LogD (pH = 7.4): 1.9642872
• Log P: 1.9642879
• 摩尔折射率: 108.0528 cm^3
• 极化性: 40.093903 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.85
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5