3-{1-oxaspiro[4.4]nonan-3-yl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 430710
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NC2CC3(OC2)CCCC3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H23N3O4/c22-16(20-14-11-18(25-12-14)6-1-2-7-18)19-13-4-3-5-15(10-13)21-8-9-24-17(21)23/h3-5,10,14H,1-2,6-9,11-12H2,(H2,19,20,22)
• InChIKey: ZYMMWAFRHFYEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-oxaspiro[4.4]nonan-3-yl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-{1-oxaspiro[4.4]nonan-3-yl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-1-oxaspiro[4.4]non-3-yl-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Log P: 1.8303263
• 摩尔折射率: 92.0408 cm^3
• 极化性: 35.202793 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.232681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8303262
• LogD (pH = 7.4): 1.8303257

Provided by Chembridge

• Log P: 2.39
• LOG S: -3.76
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2