N-[2-(4-chlorophenyl)ethyl]-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 83268
• 分子式: C21H19ClNOPS
• 平均质量: 399.873421
• 单一同位素质量: 399.06134954
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CCNC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19ClNOPS/c22-18-13-11-17(12-14-18)15-16-23-21(26)25(24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-16H2,(H,23,26)
• InChIKey: GDHKGUXVCVEURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-1-(diphenylphosphoroso)methanethioamide
• 别名: N-(4-chlorophenethyl)(oxo)diphenylphosphoranecarbothioamide

登记号

• MDL号: MFCD01312865
• PubChem SID: 162070387
• PubChem CID: 2779970

理论计算性质

• Acid pKa: 10.757266
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.080884
• LogD (pH = 7.4): 6.080709
• Log P: 6.0809
• 摩尔折射率: 113.6941 cm^3
• 极化性: 44.915104 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false