N-methyl-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 577013
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2oc(C(=O)NC)cc2)CC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C16H23N3O3/c1-17-16(21)14-5-4-13(22-14)11-18-9-6-12(7-10-18)19-8-2-3-15(19)20/h4-5,12H,2-3,6-11H2,1H3,(H,17,21)
• InChIKey: GIZMYAOKTXACRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3735058
• LogD (pH = 7.4): -0.8156052
• Log P: -0.55008984
• 摩尔折射率: 83.4618 cm^3
• 极化性: 31.601755 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.34
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4