N-cyclopentyl-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 80912
• 分子式: C18H20NOPS
• 平均质量: 329.396261
• 单一同位素质量: 329.1003219
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC1CCCC1
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)NC1CCCC1
• InChI: InChI=1S/C18H20NOPS/c20-21(16-11-3-1-4-12-16,17-13-5-2-6-14-17)18(22)19-15-9-7-8-10-15/h1-6,11-15H,7-10H2,(H,19,22)
• InChIKey: BHTSPYDUUNNHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-cyclopentyl-1-(diphenylphosphoroso)methanethioamide
• 别名: N-cyclopentyloxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00119023
• PubChem SID: 162068031
• PubChem CID: 2776739

理论计算性质

• Acid pKa: 10.660762
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.7233806
• LogD (pH = 7.4): 4.723162
• Log P: 4.7234
• 摩尔折射率: 95.9349 cm^3
• 极化性: 38.271366 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true