N-(5-fluoro-2-methylphenyl)-2-{[1-(methoxymethyl)cyclobutyl]formamido}propanamide

• ChemBase编号: 832013
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: C(=O)(C1(COC)CCC1)NC(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: COCC1(CCC1)C(=O)NC(C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C17H23FN2O3/c1-11-5-6-13(18)9-14(11)20-15(21)12(2)19-16(22)17(10-23-3)7-4-8-17/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: OUIUCTNTRKKUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-{[1-(methoxymethyl)cyclobutyl]formamido}propanamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-{[1-(methoxymethyl)cyclobutyl]formamido}propanamide
• 别名: N-{2-[(5-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.956302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.473295
• LogD (pH = 7.4): 2.4732842
• Log P: 2.473295
• 摩尔折射率: 86.5031 cm^3
• 极化性: 32.589333 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.23
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6