5-(2-chlorophenyl)-N-[(3-methyloxetan-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 497883
• 分子式: C16H16ClNO3
• 平均质量: 305.75614
• 单一同位素质量: 305.08187106
• SMILES: c1(oc(C(=O)NCC2(COC2)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCC1(C)COC1
• InChI: InChI=1S/C16H16ClNO3/c1-16(9-20-10-16)8-18-15(19)14-7-6-13(21-14)11-4-2-3-5-12(11)17/h2-7H,8-10H2,1H3,(H,18,19)
• InChIKey: GMMVNHVPTFTGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(3-methyloxetan-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(3-methyloxetan-3-yl)methyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(3-methyl-3-oxetanyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.468275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5015452
• LogD (pH = 7.4): 2.5015452
• Log P: 2.5015452
• 摩尔折射率: 80.4241 cm^3
• 极化性: 32.038857 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.66
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4