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

• ChemBase编号: 709869
• 分子式: C17H21N5O5
• 平均质量: 375.37914
• 单一同位素质量: 375.1542688
• SMILES: n1nc(oc1CNC(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC(=O)N1CCOCC1)NCc1nnc(o1)C
• InChI: InChI=1S/C17H21N5O5/c1-12-20-21-15(27-12)10-18-17(24)19-13-2-4-14(5-3-13)26-11-16(23)22-6-8-25-9-7-22/h2-5H,6-11H2,1H3,(H2,18,19,24)
• InChIKey: DVEDZZDYCWSCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2545482
• LogD (pH = 7.4): -1.2545482
• Log P: -1.2545482
• 摩尔折射率: 97.0382 cm^3
• 极化性: 35.86782 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.67
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6