3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase编号: 858947
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1cc2c(NC(=O)C2)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H20N4O3/c1-10-14(11(2)24-21-10)4-3-7-18-17(23)19-13-5-6-15-12(8-13)9-16(22)20-15/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,22)(H2,18,19,23)
• InChIKey: UYKJOEURARKQLE-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-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.019316
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3530167
• LogD (pH = 7.4): 1.3530693
• Log P: 1.353071
• 摩尔折射率: 93.1731 cm^3
• 极化性: 33.321033 Å^3
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.49
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 5