N-[3-(4-chlorophenyl)propyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 432236
• 分子式: C16H22ClNO2
• 平均质量: 295.80438
• 单一同位素质量: 295.13390663
• SMILES: C1(C(=O)NCCCc2ccc(Cl)cc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClNO2/c1-20-12-16(9-3-10-16)15(19)18-11-2-4-13-5-7-14(17)8-6-13/h5-8H,2-4,9-12H2,1H3,(H,18,19)
• InChIKey: XQYOPOGCIRTKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenyl)propyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenyl)propyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[3-(4-chlorophenyl)propyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.025354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3978696
• LogD (pH = 7.4): 3.3978698
• Log P: 3.3978698
• 摩尔折射率: 81.1631 cm^3
• 极化性: 31.779379 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.71
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7