N-{4-[1-(methoxymethyl)cyclobutaneamido]phenyl}-5-methylfuran-3-carboxamide

• ChemBase编号: 745329
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)Nc2ccc(NC(=O)C3(COC)CCC3)cc2)cc(oc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1ccc(cc1)NC(=O)c1coc(c1)C
• InChI: InChI=1S/C19H22N2O4/c1-13-10-14(11-25-13)17(22)20-15-4-6-16(7-5-15)21-18(23)19(12-24-2)8-3-9-19/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: KFEZEPJPIGCEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[1-(methoxymethyl)cyclobutaneamido]phenyl}-5-methylfuran-3-carboxamide
• IUPAC传统名: N-{4-[1-(methoxymethyl)cyclobutaneamido]phenyl}-5-methylfuran-3-carboxamide
• 别名: N-[4-({[1-(methoxymethyl)cyclobutyl]carbonyl}amino)phenyl]-5-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.380154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7853823
• LogD (pH = 7.4): 2.785378
• Log P: 2.7853823
• 摩尔折射率: 97.1447 cm^3
• 极化性: 35.645603 Å^3
• 极化表面积: 80.57 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.6
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 6