5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)pyrrolidin-2-yl]-N-ethylthiophene-2-carboxamide

• ChemBase编号: 336044
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1C(c2sc(C(=O)NCC)cc2)CCC1
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C19H24N2O4S/c1-4-20-17(23)16-8-7-15(26-16)13-6-5-9-21(13)18(24)14-10-12(22)11-19(2,3)25-14/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,20,23)
• InChIKey: XPGKOXRZFLRSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)pyrrolidin-2-yl]-N-ethylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)pyrrolidin-2-yl]-N-ethylthiophene-2-carboxamide
• 别名: 5-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-2-pyrrolidinyl}-N-ethyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.955898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.825266
• LogD (pH = 7.4): 1.8252665
• Log P: 1.8252666
• 摩尔折射率: 100.9111 cm^3
• 极化性: 37.95394 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.36
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4