5-{1-[3-(naphthalen-1-yl)prop-2-ynoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 767184
• 分子式: C22H18N2O2S
• 平均质量: 374.45552
• 单一同位素质量: 374.10889883
• SMILES: N1(C(=O)C#Cc2c3c(ccc2)cccc3)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)C#Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H18N2O2S/c23-22(26)20-12-11-19(27-20)18-9-4-14-24(18)21(25)13-10-16-7-3-6-15-5-1-2-8-17(15)16/h1-3,5-8,11-12,18H,4,9,14H2,(H2,23,26)
• InChIKey: HTTWXTWHDVSMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(naphthalen-1-yl)prop-2-ynoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(naphthalen-1-yl)prop-2-ynoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[3-(1-naphthyl)-2-propynoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490359
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8680887
• LogD (pH = 7.4): 3.8680892
• Log P: 3.8680887
• 摩尔折射率: 104.0903 cm^3
• 极化性: 41.186333 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.61
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4