1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 447251
• 分子式: C16H18ClN5O4
• 平均质量: 379.79822
• 单一同位素质量: 379.10473176
• SMILES: n1c(noc1C)CNC(=O)Nc1cc(C(=O)N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCOCC1)NCc1noc(n1)C
• InChI: InChI=1S/C16H18ClN5O4/c1-10-19-14(21-26-10)9-18-16(24)20-13-8-11(2-3-12(13)17)15(23)22-4-6-25-7-5-22/h2-3,8H,4-7,9H2,1H3,(H2,18,20,24)
• InChIKey: NTIRUIILDCFLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC传统名: 1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• 别名: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.996482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0135136
• LogD (pH = 7.4): 1.0135031
• Log P: 1.0135137
• 摩尔折射率: 96.4256 cm^3
• 极化性: 35.071796 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.85
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4