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

• ChemBase编号: 618629
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCCCc2c(onc2C)C)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H23N5O3/c1-11-7-8-15(18-23-22-14(4)26-18)10-17(11)21-19(25)20-9-5-6-16-12(2)24-27-13(16)3/h7-8,10H,5-6,9H2,1-4H3,(H2,20,21,25)
• InChIKey: MNKLSPFHFPXXJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8969083
• LogD (pH = 7.4): 1.8969616
• Log P: 1.8969626
• 摩尔折射率: 115.1553 cm^3
• 极化性: 38.076355 Å^3
• 极化表面积: 106.08 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: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.32
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 6