5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 738260
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C20H23NO4S/c1-20(2,23)9-7-16-5-6-18(25-16)19(22)21(12-15-8-11-26-14-15)13-17-4-3-10-24-17/h5-6,8,11,14,17,23H,3-4,10,12-13H2,1-2H3
• InChIKey: QTEGTARMEMTYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.578636
• LogD (pH = 7.4): 2.5786357
• Log P: 2.578636
• 摩尔折射率: 98.6761 cm^3
• 极化性: 38.0594 Å^3
• 极化表面积: 62.91 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: 1.87
• LOG S: -3.52
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7