1-(2,6-dimethoxypyridin-3-yl)-3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]urea

• ChemBase编号: 768069
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1c(nc(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(c(n1)OC)NC(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H22N4O4/c1-10-12(11(2)24-20-10)6-5-9-17-16(21)18-13-7-8-14(22-3)19-15(13)23-4/h7-8H,5-6,9H2,1-4H3,(H2,17,18,21)
• InChIKey: QYRPKYAANGERGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridin-3-yl)-3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]urea
• IUPAC传统名: 1-(2,6-dimethoxypyridin-3-yl)-3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]urea
• 别名: N-(2,6-dimethoxypyridin-3-yl)-N'-[3-(3,5-dimethylisoxazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.398346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.910102
• LogD (pH = 7.4): 1.9101244
• Log P: 1.9101667
• 摩尔折射率: 91.0427 cm^3
• 极化性: 33.35607 Å^3
• 极化表面积: 98.51 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: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.63
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 7