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

• ChemBase编号: 673292
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(nc(no1)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C20H22N4O4/c1-21-19(25)20-22-18(23-28-20)12-24-7-8-27-17(11-24)15-4-3-14-10-16(26-2)6-5-13(14)9-15/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: URKRPGHKCNASCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.611401
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8785866
• LogD (pH = 7.4): 1.9020612
• Log P: 1.9023936
• 摩尔折射率: 104.4505 cm^3
• 极化性: 40.43482 Å^3
• 极化表面积: 89.72 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: 2.32
• LOG S: -3.97
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5