5-(3-methoxyphenoxymethyl)-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 403930
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C21H29N3O5/c1-23(8-3-4-9-24-10-12-27-13-11-24)21(25)20-15-19(29-22-20)16-28-18-7-5-6-17(14-18)26-2/h5-7,14-15H,3-4,8-13,16H2,1-2H3
• InChIKey: JBMVLHCGISWTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-methyl-N-[4-(4-morpholinyl)butyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.09691633
• LogD (pH = 7.4): 1.4618948
• Log P: 1.7282321
• 摩尔折射率: 110.0199 cm^3
• 极化性: 41.88595 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.47
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 9