2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]morpholine

• ChemBase编号: 771180
• 分子式: C18H21N5O5
• 平均质量: 387.38984
• 单一同位素质量: 387.1542688
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H21N5O5/c1-11-3-4-15(27-11)13-8-14(21-20-13)18(24)23-5-6-26-12(9-23)7-17-19-16(10-25-2)22-28-17/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,20,21)
• InChIKey: XYYJIDDTPNQBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]morpholine
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}morpholine

理论计算性质

JChem

• Acid pKa: 8.662461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61470336
• LogD (pH = 7.4): 0.5925561
• Log P: 0.614995
• 摩尔折射率: 99.8771 cm^3
• 极化性: 37.92394 Å^3
• 极化表面积: 119.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.53
• 极化表面积: 119.51 Å^2
• 可自由旋转的化学键: 6