3-(furan-3-ylmethyl)-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea

• ChemBase编号: 709053
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: C(=O)(Nc1cc(OCC(=O)N2CCOCC2)ccc1)NCc1cocc1
• Canonical SMILES: O=C(Nc1cccc(c1)OCC(=O)N1CCOCC1)NCc1ccoc1
• InChI: InChI=1S/C18H21N3O5/c22-17(21-5-8-24-9-6-21)13-26-16-3-1-2-15(10-16)20-18(23)19-11-14-4-7-25-12-14/h1-4,7,10,12H,5-6,8-9,11,13H2,(H2,19,20,23)
• InChIKey: JDNDEPIQIVCRIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-3-ylmethyl)-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• IUPAC传统名: 3-(furan-3-ylmethyl)-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• 别名: N-(3-furylmethyl)-N'-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.125015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70802647
• LogD (pH = 7.4): 0.7080257
• Log P: 0.70802647
• 摩尔折射率: 94.8583 cm^3
• 极化性: 35.774906 Å^3
• 极化表面积: 93.04 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: 1.15
• LOG S: -2.8
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6