N-(2-{4-[(3-hydroxyphenyl)methyl]morpholin-2-yl}ethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 319965
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(nonc1)C(=O)NCCC1OCCN(Cc2cc(O)ccc2)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCOC(C1)CCNC(=O)c1nonc1
• InChI: InChI=1S/C16H20N4O4/c21-13-3-1-2-12(8-13)10-20-6-7-23-14(11-20)4-5-17-16(22)15-9-18-24-19-15/h1-3,8-9,14,21H,4-7,10-11H2,(H,17,22)
• InChIKey: RCSJDECNBBJGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(3-hydroxyphenyl)methyl]morpholin-2-yl}ethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-(2-{4-[(3-hydroxyphenyl)methyl]morpholin-2-yl}ethyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{2-[4-(3-hydroxybenzyl)morpholin-2-yl]ethyl}-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.30199522
• Log P: 0.36303645
• 摩尔折射率: 88.2544 cm^3
• 极化性: 32.946487 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.413843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7175136

Provided by Chembridge

• Log P: 0.74
• LOG S: -1.68
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2