3-{[1-(methoxymethyl)cyclobutyl]formamido}-N-phenylpropanamide

• ChemBase编号: 497526
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C1(C(=O)NCCC(=O)Nc2ccccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C16H22N2O3/c1-21-12-16(9-5-10-16)15(20)17-11-8-14(19)18-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,17,20)(H,18,19)
• InChIKey: XHWMAZKXPFPTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(methoxymethyl)cyclobutyl]formamido}-N-phenylpropanamide
• IUPAC传统名: 3-{[1-(methoxymethyl)cyclobutyl]formamido}-N-phenylpropanamide
• 别名: N-(3-anilino-3-oxopropyl)-1-(methoxymethyl)cyclobutanecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.127275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4854201
• LogD (pH = 7.4): 1.4854201
• Log P: 1.4854202
• 摩尔折射率: 81.451 cm^3
• 极化性: 31.120975 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.92
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7