N-[2-chloro-5-(diethylcarbamoyl)phenyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 863466
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: C(=O)(c1c(cco1)C)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1occc1C)Cl)CC
• InChI: InChI=1S/C17H19ClN2O3/c1-4-20(5-2)17(22)12-6-7-13(18)14(10-12)19-16(21)15-11(3)8-9-23-15/h6-10H,4-5H2,1-3H3,(H,19,21)
• InChIKey: PCYKTXOAPGZGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-3-methylfuran-2-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 10.327274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2544453
• LogD (pH = 7.4): 3.2539642
• Log P: 3.2544518
• 摩尔折射率: 92.1974 cm^3
• 极化性: 33.698685 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.31
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5