N-[3-(3,5-dimethylphenoxy)propyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide

• ChemBase编号: 449593
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: c1(C(=O)N(CCCOc2cc(cc(c2)C)C)C)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1cc(OCCCN(C(=O)c2ccc(o2)C#CC(O)(C)C)C)cc(c1)C
• InChI: InChI=1S/C22H27NO4/c1-16-13-17(2)15-19(14-16)26-12-6-11-23(5)21(24)20-8-7-18(27-20)9-10-22(3,4)25/h7-8,13-15,25H,6,11-12H2,1-5H3
• InChIKey: YLJXTGOHKLQJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethylphenoxy)propyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylphenoxy)propyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• 别名: N-[3-(3,5-dimethylphenoxy)propyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.385984
• LogD (pH = 7.4): 3.3859837
• Log P: 3.385984
• 摩尔折射率: 104.203 cm^3
• 极化性: 39.927303 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.36
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 8