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

• ChemBase编号: 819290
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(Nc1cc(c2ocnc2)ccc1)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1ocnc1)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H24N4O3/c26-21(24-18-6-1-5-17(10-18)20-12-22-15-28-20)23-11-16-4-2-8-25(13-16)14-19-7-3-9-27-19/h1,3,5-7,9-10,12,15-16H,2,4,8,11,13-14H2,(H2,23,24,26)
• InChIKey: GWKCUUAIFPACCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.320473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.82185143
• LogD (pH = 7.4): 0.9478996
• Log P: 1.923888
• 摩尔折射率: 107.3913 cm^3
• 极化性: 41.577644 Å^3
• 极化表面积: 83.54 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.84
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6