N-[4-({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)phenyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 630600
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)Nc2ccc(C(=O)NCC3(COCC)CCC3)cc2)c(occ1)C
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C21H26N2O4/c1-3-26-14-21(10-4-11-21)13-22-19(24)16-5-7-17(8-6-16)23-20(25)18-9-12-27-15(18)2/h5-9,12H,3-4,10-11,13-14H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: CTDINTMWEDYIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)phenyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[4-({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)phenyl]-2-methylfuran-3-carboxamide
• 别名: N-{4-[({[1-(ethoxymethyl)cyclobutyl]methyl}amino)carbonyl]phenyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.220232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8015635
• LogD (pH = 7.4): 2.8015578
• Log P: 2.801564
• 摩尔折射率: 105.4453 cm^3
• 极化性: 39.11723 Å^3
• 极化表面积: 80.57 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: 2
• Log P: 2.89
• LOG S: -4.37
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 8