N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 395734
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CC(NC(=O)c2oc(cc2)COC)C1)CC1CCCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H26N2O4/c1-23-12-15-7-8-16(24-15)18(22)19-14-9-17(21)20(11-14)10-13-5-3-2-4-6-13/h7-8,13-14H,2-6,9-12H2,1H3,(H,19,22)
• InChIKey: ZPEHBIPXTQHVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.964744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2615175
• LogD (pH = 7.4): 1.2615175
• Log P: 1.2615176
• 摩尔折射率: 89.7144 cm^3
• 极化性: 34.46129 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.29
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5