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

• ChemBase编号: 387561
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(Nc1c(OCCOCC)cccc1)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C19H28N2O4/c1-2-23-11-12-24-17-8-4-3-7-16(17)21-18(22)20-15-13-19(25-14-15)9-5-6-10-19/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H2,20,21,22)
• InChIKey: NPNFQMYWWMKTJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.964376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4329448
• LogD (pH = 7.4): 2.4329336
• Log P: 2.4329448
• 摩尔折射率: 96.6626 cm^3
• 极化性: 37.220573 Å^3
• 极化表面积: 68.82 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.87
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 7