N-[2-(2,3-dichlorophenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 821811
• 分子式: C15H18Cl2N2O2S
• 平均质量: 361.28662
• 单一同位素质量: 360.04660419
• SMILES: N1C(=O)C(SCC1C(=O)NCCc1c(c(Cl)ccc1)Cl)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H18Cl2N2O2S/c1-15(2)14(21)19-11(8-22-15)13(20)18-7-6-9-4-3-5-10(16)12(9)17/h3-5,11H,6-8H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: KTOKHIKZABMGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dichlorophenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dichlorophenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[2-(2,3-dichlorophenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.761166
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7051578
• LogD (pH = 7.4): 2.703508
• Log P: 2.7051787
• 摩尔折射率: 90.8102 cm^3
• 极化性: 35.49002 Å^3
• 极化表面积: 58.2 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.11
• 极化表面积: 58.2 Å^2