3-(1H-indazol-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 497927
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: C1(=O)N(CCNC(=O)Nc2cc3c([nH]nc3)cc2)CCCO1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cn[nH]2)NCCN1CCCOC1=O
• InChI: InChI=1S/C14H17N5O3/c20-13(15-4-6-19-5-1-7-22-14(19)21)17-11-2-3-12-10(8-11)9-16-18-12/h2-3,8-9H,1,4-7H2,(H,16,18)(H2,15,17,20)
• InChIKey: MFIALXLDCVSBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indazol-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 3-(1H-indazol-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-1H-indazol-5-yl-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.12773
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.17739163
• LogD (pH = 7.4): 0.1774052
• Log P: 0.17741337
• 摩尔折射率: 81.3198 cm^3
• 极化性: 31.06136 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.1
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4