1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase编号: 407138
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCc2onc(c2)CCC)c(cc1)OC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1cc(ccc1OC)c1nnc(o1)C
• InChI: InChI=1S/C18H21N5O4/c1-4-5-13-9-14(27-23-13)10-19-18(24)20-15-8-12(6-7-16(15)25-3)17-22-21-11(2)26-17/h6-9H,4-5,10H2,1-3H3,(H2,19,20,24)
• InChIKey: CHFRQJHBIUPABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC传统名: 1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• 别名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N'-[(3-propylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.795506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.358181
• LogD (pH = 7.4): 1.3581679
• Log P: 1.3581845
• 摩尔折射率: 111.177 cm^3
• 极化性: 37.101322 Å^3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.86
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 7