3-{1-oxaspiro[4.5]decan-3-yl}-1-[3-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase编号: 581976
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(Nc1cc(OCC=C)ccc1)NC1CC2(OC1)CCCCC2
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C19H26N2O3/c1-2-11-23-17-8-6-7-15(12-17)20-18(22)21-16-13-19(24-14-16)9-4-3-5-10-19/h2,6-8,12,16H,1,3-5,9-11,13-14H2,(H2,20,21,22)
• InChIKey: YYBNNNBSDZDBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-oxaspiro[4.5]decan-3-yl}-1-[3-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC传统名: 3-{1-oxaspiro[4.5]decan-3-yl}-1-[3-(prop-2-en-1-yloxy)phenyl]urea
• 别名: N-[3-(allyloxy)phenyl]-N'-1-oxaspiro[4.5]dec-3-ylurea

理论计算性质

JChem

• Acid pKa: 13.121849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.298931
• LogD (pH = 7.4): 3.2989302
• Log P: 3.298931
• 摩尔折射率: 94.6342 cm^3
• 极化性: 36.269676 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.01
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5