N-[1-(hydroxymethyl)cyclopentyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 442191
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H23N3O4/c19-11-15(3-1-2-4-15)16-14(20)13-9-12(22-17-13)10-18-5-7-21-8-6-18/h9,19H,1-8,10-11H2,(H,16,20)
• InChIKey: OPECSACEIAKVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.434881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14162003
• LogD (pH = 7.4): 0.026592692
• Log P: 0.029223908
• 摩尔折射率: 81.1929 cm^3
• 极化性: 30.876568 Å^3
• 极化表面积: 87.83 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: 2
• Log P: -1.82
• LOG S: -1.21
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5