2-(furan-2-yl)-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}-2-oxoacetamide

• ChemBase编号: 382097
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(C(=O)NCC1CN(C2CCOCC2)CC1)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCC1CCN(C1)C1CCOCC1
• InChI: InChI=1S/C16H22N2O4/c19-15(14-2-1-7-22-14)16(20)17-10-12-3-6-18(11-12)13-4-8-21-9-5-13/h1-2,7,12-13H,3-6,8-11H2,(H,17,20)
• InChIKey: YPQVKGYSGWKPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}-2-oxoacetamide
• 别名: 2-(2-furyl)-2-oxo-N-{[1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.405237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2710695
• LogD (pH = 7.4): -1.774414
• Log P: 0.01304861
• 摩尔折射率: 81.4103 cm^3
• 极化性: 31.364145 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.9
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5