3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[4-(morpholine-4-carbonyl)phenyl]urea

• ChemBase编号: 769580
• 分子式: C18H23N5O5
• 平均质量: 389.40572
• 单一同位素质量: 389.16991886
• SMILES: n1c(onc1CCOC)CNC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: COCCc1noc(n1)CNC(=O)Nc1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H23N5O5/c1-26-9-6-15-21-16(28-22-15)12-19-18(25)20-14-4-2-13(3-5-14)17(24)23-7-10-27-11-8-23/h2-5H,6-12H2,1H3,(H2,19,20,25)
• InChIKey: QGLFYDZCDDJQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[4-(morpholine-4-carbonyl)phenyl]urea
• IUPAC传统名: 3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[4-(morpholine-4-carbonyl)phenyl]urea
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N'-[4-(morpholin-4-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.92846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41053605
• LogD (pH = 7.4): 0.41053492
• Log P: 0.41053617
• 摩尔折射率: 102.7736 cm^3
• 极化性: 37.500553 Å^3
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.43
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 7