N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide

• ChemBase编号: 851272
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)c1oc(C#CC(O)(C)C)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)C#CC(O)(C)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H23N3O4/c1-19(2,24)11-10-14-8-9-15(25-14)18(23)22(3)12-16-20-17(26-21-16)13-6-4-5-7-13/h8-9,13,24H,4-7,12H2,1-3H3
• InChIKey: WUCKXFDRMDDEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1294632
• LogD (pH = 7.4): 2.129463
• Log P: 2.1294632
• 摩尔折射率: 94.4843 cm^3
• 极化性: 35.626194 Å^3
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.38
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 6