N-[3-(4-ethoxyphenyl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 349898
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1C(=O)C(SCC1C(=O)NCCCc1ccc(cc1)OCC)(C)C
• Canonical SMILES: CCOc1ccc(cc1)CCCNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-4-23-14-9-7-13(8-10-14)6-5-11-19-16(21)15-12-24-18(2,3)17(22)20-15/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: OFZKPEOHEREIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethoxyphenyl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[3-(4-ethoxyphenyl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[3-(4-ethoxyphenyl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.172429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.140794
• LogD (pH = 7.4): 2.14073
• Log P: 2.1407948
• 摩尔折射率: 97.0134 cm^3
• 极化性: 37.861923 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.89
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7