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

• ChemBase编号: 328835
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1c(cc(o1)C)CNC(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC(=O)N1CCOCC1)NCc1noc(c1)C
• InChI: InChI=1S/C18H22N4O5/c1-13-10-15(21-27-13)11-19-18(24)20-14-2-4-16(5-3-14)26-12-17(23)22-6-8-25-9-7-22/h2-5,10H,6-9,11-12H2,1H3,(H2,19,20,24)
• InChIKey: XBEQVPXUTDWTHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.13215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21335825
• LogD (pH = 7.4): 0.21335946
• Log P: 0.21335955
• 摩尔折射率: 98.4144 cm^3
• 极化性: 36.690998 Å^3
• 极化表面积: 105.93 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: -0.26
• LOG S: -3.02
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6