N-(3-methoxyphenyl)-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 861055
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(C(=O)N2C(CC(=O)Nc3cc(OC)ccc3)COCC2)noc(c1)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CC1COCCN1C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H21N3O5/c1-12-8-16(20-26-12)18(23)21-6-7-25-11-14(21)10-17(22)19-13-4-3-5-15(9-13)24-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,19,22)
• InChIKey: ALEYFBKAOQFMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(3-methoxyphenyl)-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-(3-methoxyphenyl)-2-{4-[(5-methyl-3-isoxazolyl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.711645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0540886
• LogD (pH = 7.4): 1.0540884
• Log P: 1.0540886
• 摩尔折射率: 95.4187 cm^3
• 极化性: 35.34069 Å^3
• 极化表面积: 93.9 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: -0.56
• LOG S: -2.65
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5