3-[2-(furan-2-yl)-2-hydroxyethyl]-1-[4-(morpholine-4-carbonyl)phenyl]urea

• ChemBase编号: 786875
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: C(=O)(N1CCOCC1)c1ccc(NC(=O)NCC(c2occc2)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCOCC1)NCC(c1ccco1)O
• InChI: InChI=1S/C18H21N3O5/c22-15(16-2-1-9-26-16)12-19-18(24)20-14-5-3-13(4-6-14)17(23)21-7-10-25-11-8-21/h1-6,9,15,22H,7-8,10-12H2,(H2,19,20,24)
• InChIKey: PVXIFMDAJYVNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-yl)-2-hydroxyethyl]-1-[4-(morpholine-4-carbonyl)phenyl]urea
• IUPAC传统名: 3-[2-(furan-2-yl)-2-hydroxyethyl]-1-[4-(morpholine-4-carbonyl)phenyl]urea
• 别名: N-[2-(2-furyl)-2-hydroxyethyl]-N'-[4-(morpholin-4-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.701335
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.33496338
• LogD (pH = 7.4): 0.33496138
• Log P: 0.3349635
• 摩尔折射率: 95.4067 cm^3
• 极化性: 35.510944 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.26
• LOG S: -2.91
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 5