5-(morpholin-4-ylmethyl)-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 827630
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC1CC(=O)N(C1)C(C)C
• Canonical SMILES: CC(N1CC(CC1=O)NC(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C16H24N4O4/c1-11(2)20-9-12(7-15(20)21)17-16(22)14-8-13(24-18-14)10-19-3-5-23-6-4-19/h8,11-12H,3-7,9-10H2,1-2H3,(H,17,22)
• InChIKey: QRGLJFSOKJJAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-isopropyl-5-oxopyrrolidin-3-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1-isopropyl-5-oxopyrrolidin-3-yl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.316577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7129858
• LogD (pH = 7.4): -0.5447468
• Log P: -0.542114
• 摩尔折射率: 87.866 cm^3
• 极化性: 33.323875 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: -2.22
• LOG S: -1.07
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5