({[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]sulfanyl}(ethoxy)phosphoryl)(propan-2-yl)amine

• ChemBase编号: 83198
• 分子式: C15H21ClNO2PS2
• 平均质量: 377.889501
• 单一同位素质量: 377.04398523
• SMILES: s1c(c(c2cc(ccc12)Cl)C)CSP(=O)(NC(C)C)OCC
• Canonical SMILES: CCOP(=O)(NC(C)C)SCc1sc2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C15H21ClNO2PS2/c1-5-19-20(18,17-10(2)3)21-9-15-11(4)13-8-12(16)6-7-14(13)22-15/h6-8,10H,5,9H2,1-4H3,(H,17,18)
• InChIKey: GJFKZIYHZBKZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]sulfanyl}(ethoxy)phosphoryl)(propan-2-yl)amine
• IUPAC传统名: {[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]sulfanyl(ethoxy)phosphoryl}(isopropyl)amine
• 别名: [(5-Chloro-3-methylbenzo[b]thiophen-2-ylmethyl)thio]isopropylamidomethylphosphate

登记号

• MDL号: MFCD01566593
• PubChem SID: 162070317
• PubChem CID: 606689

理论计算性质

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.234115
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.860156
• LogD (pH = 7.4): 4.860156
• Log P: 4.860156
• 摩尔折射率: 98.1567 cm^3
• 极化性: 39.394043 Å^3
• 极化表面积: 38.33 Å^2