5-(morpholin-4-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 634997
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H22N4O4/c20-14(16-1-3-19-4-2-17-15(19)21)12-9-13(23-11-12)10-18-5-7-22-8-6-18/h9,11H,1-8,10H2,(H,16,20)(H,17,21)
• InChIKey: PXSPEDXBNWCWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-furamide

理论计算性质

Provided by Chembridge

• LOG S: -1.89
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -1.14

JChem

• 摩尔折射率: 83.9359 cm^3
• 极化性: 31.657604 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.926299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5362742
• LogD (pH = 7.4): -1.2113612
• Log P: -1.2051504