3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 323606
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(cc(no1)CNC(=O)Nc1c(CN2CCOCC2)cccc1)c1occc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C20H22N4O4/c25-20(21-13-16-12-19(28-23-16)18-6-3-9-27-18)22-17-5-2-1-4-15(17)14-24-7-10-26-11-8-24/h1-6,9,12H,7-8,10-11,13-14H2,(H2,21,22,25)
• InChIKey: KJCFMQDUWUPNCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.074241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8315049
• LogD (pH = 7.4): 1.5945065
• Log P: 1.6219466
• 摩尔折射率: 105.0486 cm^3
• 极化性: 40.454884 Å^3
• 极化表面积: 92.77 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: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.77
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 6