5-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 355419
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C21H29N3O5/c1-16-5-6-19(20(13-16)26-3)28-15-17-14-18(22-29-17)21(25)23(2)7-4-8-24-9-11-27-12-10-24/h5-6,13-14H,4,7-12,15H2,1-3H3
• InChIKey: RCKWBMILMBYWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-methyl-N-[3-(4-morpholinyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.36173052
• LogD (pH = 7.4): 1.6172719
• Log P: 1.7242908
• 摩尔折射率: 110.4165 cm^3
• 极化性: 41.812263 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.71
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8