5-(oxolan-2-yl)-N-[2-(pyridin-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 645629
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: s1c(C(=O)NCCc2ncccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1ccccn1
• InChI: InChI=1S/C16H18N2O2S/c19-16(18-10-8-12-4-1-2-9-17-12)15-7-6-14(21-15)13-5-3-11-20-13/h1-2,4,6-7,9,13H,3,5,8,10-11H2,(H,18,19)
• InChIKey: RTQGTBZCANBJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[2-(pyridin-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[2-(pyridin-2-yl)ethyl]thiophene-2-carboxamide
• 别名: N-(2-pyridin-2-ylethyl)-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.884126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2155128
• LogD (pH = 7.4): 2.2589247
• Log P: 2.2595096
• 摩尔折射率: 82.1183 cm^3
• 极化性: 31.549467 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.11
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5