1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 528544
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(NC1CC2(OC1)CCCC2)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)SCc1ccco1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C20H24N2O3S/c23-19(22-16-12-20(25-13-16)9-1-2-10-20)21-15-5-7-18(8-6-15)26-14-17-4-3-11-24-17/h3-8,11,16H,1-2,9-10,12-14H2,(H2,21,22,23)
• InChIKey: GPCNIIYXWAWPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-{4-[(2-furylmethyl)thio]phenyl}-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 13.555368
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.434035
• LogD (pH = 7.4): 3.4340348
• Log P: 3.434035
• 摩尔折射率: 104.3729 cm^3
• 极化性: 39.815666 Å^3
• 极化表面积: 63.5 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: 3.03
• LOG S: -4.5
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 5