3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea

• ChemBase编号: 595217
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(c(onc1C)C)CNC(=O)Nc1cc(c2nnc(o2)CC)ccc1OC
• Canonical SMILES: CCc1nnc(o1)c1ccc(c(c1)NC(=O)NCc1c(C)noc1C)OC
• InChI: InChI=1S/C18H21N5O4/c1-5-16-21-22-17(26-16)12-6-7-15(25-4)14(8-12)20-18(24)19-9-13-10(2)23-27-11(13)3/h6-8H,5,9H2,1-4H3,(H2,19,20,24)
• InChIKey: VOPTXRINVUIGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea
• IUPAC传统名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N'-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea

理论计算性质

JChem

• Acid pKa: 11.803661
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.193133
• LogD (pH = 7.4): 1.1931592
• Log P: 1.193176
• 摩尔折射率: 111.8482 cm^3
• 极化性: 37.026657 Å^3
• 极化表面积: 115.31 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: 1.04
• LOG S: -2.8
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 6