N-{3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl}oxolane-2-carboxamide

• ChemBase编号: 363078
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(N1CCN(CC1)CCO)c1cc(NC(=O)C2OCCC2)ccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)C1CCCO1
• InChI: InChI=1S/C18H25N3O4/c22-11-10-20-6-8-21(9-7-20)18(24)14-3-1-4-15(13-14)19-17(23)16-5-2-12-25-16/h1,3-4,13,16,22H,2,5-12H2,(H,19,23)
• InChIKey: FOZMWQAFHKMMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl}oxolane-2-carboxamide
• IUPAC传统名: N-{3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl}oxolane-2-carboxamide
• 别名: N-(3-{[4-(2-hydroxyethyl)-1-piperazinyl]carbonyl}phenyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.586194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0856025
• LogD (pH = 7.4): 0.03566035
• Log P: 0.10959839
• 摩尔折射率: 95.8749 cm^3
• 极化性: 36.03096 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.49
• LOG S: -1.94
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5