N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 518228
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: N1C(=O)C(SCC1C(=O)NCCc1cc(c(cc1)OCCC)OC)(C)C
• Canonical SMILES: CCCOc1ccc(cc1OC)CCNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-5-10-25-15-7-6-13(11-16(15)24-4)8-9-20-17(22)14-12-26-19(2,3)18(23)21-14/h6-7,11,14H,5,8-10,12H2,1-4H3,(H,20,22)(H,21,23)
• InChIKey: UTFPUEABUKZMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.703281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.061075
• LogD (pH = 7.4): 2.060886
• Log P: 2.0610774
• 摩尔折射率: 103.3996 cm^3
• 极化性: 40.39328 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8