N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 364259
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(o1)C(N1CCCCC1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C20H28N2O3S/c1-15-6-7-17(26-15)14-22(12-13-23)20(24)19-9-8-18(25-19)16(2)21-10-4-3-5-11-21/h6-9,16,23H,3-5,10-14H2,1-2H3
• InChIKey: UECPVNCIWIQFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 15.572805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5557807
• LogD (pH = 7.4): 2.3230898
• Log P: 3.0529373
• 摩尔折射率: 105.1528 cm^3
• 极化性: 39.884842 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.27
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7