2-(6-methoxynaphthalen-2-yl)-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)morpholine

• ChemBase编号: 429936
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C21H23N3O4/c1-3-4-19-22-23-20(28-19)21(25)24-9-10-27-18(13-24)16-6-5-15-12-17(26-2)8-7-14(15)11-16/h5-8,11-12,18H,3-4,9-10,13H2,1-2H3
• InChIKey: QMLZUAMPHAIAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2959373
• LogD (pH = 7.4): 2.2959373
• Log P: 2.2959373
• 摩尔折射率: 105.2719 cm^3
• 极化性: 40.66906 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5