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

• ChemBase编号: 529213
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: C(=O)(Nc1cc(C(=O)N(CC)CC)ccc1Cl)C1COCC1
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)C1CCOC1)Cl)CC
• InChI: InChI=1S/C16H21ClN2O3/c1-3-19(4-2)16(21)11-5-6-13(17)14(9-11)18-15(20)12-7-8-22-10-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: QBXVLYYGVLYKTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.360864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9589536
• LogD (pH = 7.4): 1.9589492
• Log P: 1.9589537
• 摩尔折射率: 88.0905 cm^3
• 极化性: 32.825737 Å^3
• 极化表面积: 58.64 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: 1.08
• LOG S: -2.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5