N,N-dimethyl-5-{1-[2-oxo-2-(thiophen-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 614942
• 分子式: C17H18N2O3S2
• 平均质量: 362.46642
• 单一同位素质量: 362.07588445
• SMILES: C(=O)(N1C(c2sc(C(=O)N(C)C)cc2)CCC1)C(=O)c1sccc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N(C)C)C(=O)c1cccs1
• InChI: InChI=1S/C17H18N2O3S2/c1-18(2)16(21)14-8-7-12(24-14)11-5-3-9-19(11)17(22)15(20)13-6-4-10-23-13/h4,6-8,10-11H,3,5,9H2,1-2H3
• InChIKey: ZPJCIZYUMFXFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[2-oxo-2-(thiophen-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{1-[2-oxo-2-(thiophen-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-{1-[oxo(2-thienyl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5771291
• LogD (pH = 7.4): 2.5771291
• Log P: 2.5771291
• 摩尔折射率: 94.1308 cm^3
• 极化性: 35.44738 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.67
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4