5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 713067
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nc(on1)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)C(=O)N
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C19H20N4O4/c1-25-15-5-4-12-8-14(3-2-13(12)9-15)16-10-23(6-7-26-16)11-17-21-19(18(20)24)22-27-17/h2-5,8-9,16H,6-7,10-11H2,1H3,(H2,20,24)
• InChIKey: SRGIMXXJTHRHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5520972
• LogD (pH = 7.4): 1.6651523
• Log P: 1.6668067
• 摩尔折射率: 99.5538 cm^3
• 极化性: 38.59669 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 5