5-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 432850
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(oc(cc1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H24N2O4/c1-19(2,24)11-10-13-4-6-14(7-5-13)17(22)21-12-15-8-9-16(25-15)18(23)20-3/h4-9,24H,10-12H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: GFUOJODODFWOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({[4-(3-hydroxy-3-methylbutyl)benzoyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.7631
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.489631
• LogD (pH = 7.4): 1.489631
• Log P: 1.4896312
• 摩尔折射率: 96.1181 cm^3
• 极化性: 35.915092 Å^3
• 极化表面积: 91.57 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: 3
• Log P: 1.2
• LOG S: -2.74
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7