N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-2-oxo-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 569469
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(N1CCCC1)C(=O)NCCC1OCCN(Cc2occc2)C1
• Canonical SMILES: O=C(C(=O)NCCC1OCCN(C1)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C17H25N3O4/c21-16(17(22)20-7-1-2-8-20)18-6-5-15-13-19(9-11-24-15)12-14-4-3-10-23-14/h3-4,10,15H,1-2,5-9,11-13H2,(H,18,21)
• InChIKey: ROSDUIWDHTUFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-2-oxo-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-2-oxo-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-2-oxo-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.920169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1918304
• LogD (pH = 7.4): -0.15496008
• Log P: -0.09622049
• 摩尔折射率: 88.9468 cm^3
• 极化性: 34.36325 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.46
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6