2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase编号: 498071
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(noc(c1)C)NC(=O)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)CC(=O)Nc1noc(c1)C
• InChI: InChI=1S/C18H23N3O4/c1-13-8-17(20-25-13)19-18(22)12-21-6-7-24-16(11-21)10-14-4-3-5-15(9-14)23-2/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H,19,20,22)
• InChIKey: YYMHPFZXJRDEEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.057245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8590703
• LogD (pH = 7.4): 1.9562645
• Log P: 1.9577487
• 摩尔折射率: 95.8307 cm^3
• 极化性: 35.722755 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.09
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6