1-(methoxymethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 589517
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)C2(COC)CCC2)cc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C18H24N2O3/c1-23-13-18(9-3-10-18)17(22)19-12-14-5-7-15(8-6-14)20-11-2-4-16(20)21/h5-8H,2-4,9-13H2,1H3,(H,19,22)
• InChIKey: LAFRXMUVVBQEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[4-(2-oxopyrrolidin-1-yl)benzyl]cyclobutanecarboxamide

理论计算性质

JChem

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.375113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3893747
• LogD (pH = 7.4): 1.3893747
• Log P: 1.3893747
• 摩尔折射率: 87.8765 cm^3
• 极化性: 34.06814 Å^3

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.21